ChemSpider 2D Image | L-(+)-Isoleucine | C6H13NO2

L-(+)-Isoleucine

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID6067
  • defined stereocentres - 2 of 2 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-(+)-Isoleucine
(2S,3S)-2-amino-3-methylpentanoic acid
(2S,3S)-2-amino-3-methyl-Pentanoic acid
(2S,3S)-a-Amino-b-methyl-n-valeric acid
(2S,3S)-a-Amino-b-methylvaleric acid
(S,S)-Isoleucine
04Y7590D77
207-139-8 [EINECS]
6164
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5HX0BYT4E3 [DBID]
MFCD00064222 [DBID]
58879_FLUKA [DBID]
78019_FLUKA [DBID]
bmse000041 [DBID]
C00079 [DBID]
C00407 [DBID]
CCRIS 5229 [DBID]
CCRIS 6767 [DBID]
CHEBI:17191 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential Toxin, Toxin-Target Database T3D4364
    • Safety:

      P261; P262 Biosynth Q-201311
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A13699
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A13699
    • Target Organs:

      Amino Acids and Derivatives TargetMol T0063
    • Chemical Class:

      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of <stereo>L</stereo>-isoleucine; major species at pH 7.3. ChEBI CHEBI:17191, CHEBI:58045
      An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-isoleucine; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58045
      The <stereo>L</stereo>-enantiomer of isoleucine. ChEBI CHEBI:17191, CHEBI:58045
      The L-enantiomer of isoleucine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17191
    • Compound Source:

      Aegilops tauschii PlantCyc ILE
      Amaranthus hypochondriacus PlantCyc ILE
      Amborella trichopoda PlantCyc ILE
      Anacardium occidentale PlantCyc ILE
      Ananas comosus PlantCyc ILE
      Aquilegia coerulea PlantCyc ILE
      Arabidopsis halleri PlantCyc ILE
      Arabidopsis lyrata PlantCyc ILE
      Arabidopsis thaliana col PlantCyc ILE
      Asparagus officinalis PlantCyc ILE
      Beta vulgaris subsp. vulgaris PlantCyc ILE
      Boechera stricta PlantCyc ILE
      Brachypodium distachyon PlantCyc ILE
      Brassica napus PlantCyc ILE
      Brassica oleracea var. capitata PlantCyc ILE
      Brassica oleracea var. oleracea PlantCyc ILE
      Brassica rapa FPsc PlantCyc ILE
      Brassica rapa subsp. pekinensis PlantCyc ILE
      Calotropis gigantea PlantCyc ILE
      Camptotheca acuminata PlantCyc ILE
      Cannabis sativa PlantCyc ILE
      Capsella grandiflora PlantCyc ILE
      Capsella rubella PlantCyc ILE
      Capsicum annuum PlantCyc ILE
      Carica papaya PlantCyc ILE
      Catharanthus roseus PlantCyc ILE
      Chenopodium quinoa PlantCyc ILE
      Chlamydomonas reinhardtii PlantCyc ILE
      Chromochloris zofingiensis PlantCyc ILE
      Cicer arietinum PlantCyc ILE
      Citrus clementina PlantCyc ILE
      Citrus sinensis PlantCyc ILE
      Coccomyxa subellipsoidea C-169 PlantCyc ILE
      Corchorus capsularis PlantCyc ILE
      Cucumis sativus PlantCyc ILE
      Daucus carota subsp. sativus PlantCyc ILE
      Dianthus caryophyllus PlantCyc ILE
      Dioscorea rotundata PlantCyc ILE
      Eucalyptus grandis PlantCyc ILE
      Eutrema salsugineum PlantCyc ILE
      Fragaria vesca subsp. vesca PlantCyc ILE
      Glycine max PlantCyc ILE
      Gossypium raimondii PlantCyc ILE
      Helianthus annuus PlantCyc ILE
      Hordeum vulgare subsp. vulgare PlantCyc ILE
      Humulus lupulus var. lupulus PlantCyc ILE
      jasmonoyl-amino acid conjugates biosynthesis I PlantCyc ILE
      jasmonoyl-amino acid conjugates biosynthesis II PlantCyc ILE
      jasmonoyl-L-isoleucine inactivation PlantCyc ILE
      Kalanchoe fedtschenkoi PlantCyc ILE
      Kalanchoe laxiflora PlantCyc ILE
      Leersia perrieri PlantCyc ILE
      Linum usitatissimum PlantCyc ILE
      L-isoleucine + 2 a reduced [NADPH-hemoprotein reductase] + 2 oxygen -> (1E,2S)-2-methylbutanal oxime + 2 an oxidized [NADPH-hemoprotein reductase] + CO2 + 3 H2O PlantCyc ILE
      L-isoleucine biosynthesis I (from threonine) PlantCyc ILE
      L-isoleucine degradation I PlantCyc ILE
      lotaustralin biosynthesis PlantCyc ILE
      Lotus japonicus PlantCyc ILE
      Malus domestica PlantCyc ILE
      Manihot esculenta PlantCyc ILE
      Marchantia polymorpha PlantCyc ILE
      Medicago truncatula PlantCyc ILE
      Micromonas commoda RCC299 PlantCyc ILE
      Micromonas pusilla CCMP1545 PlantCyc ILE
      Mimulus guttatus PlantCyc ILE
      Miscanthus sinensis PlantCyc ILE
      Musa acuminata PlantCyc ILE
      Nicotiana tabacum PlantCyc ILE
      Olea europaea var. sylvestris PlantCyc ILE
      Oropetium thomaeum PlantCyc ILE
      Oryza brachyantha PlantCyc ILE
      Oryza glaberrima PlantCyc ILE
      Oryza punctata PlantCyc ILE
      Oryza rufipogon PlantCyc ILE
      Oryza sativa Japonica Group PlantCyc ILE
      Ostreococcus lucimarinus PlantCyc ILE
      Panicum hallii PlantCyc ILE
      Panicum virgatum PlantCyc ILE
      Petunia axillaris PlantCyc ILE
      Phaseolus vulgaris PlantCyc ILE
      Physcomitrella patens PlantCyc ILE
      Populus trichocarpa PlantCyc ILE
      Prunus persica PlantCyc ILE
      Ricinus communis PlantCyc ILE
      Rosa chinensis PlantCyc ILE
      Rosa multiflora PlantCyc ILE
      Salvia miltiorrhiza PlantCyc ILE
      Selaginella moellendorffii PlantCyc ILE
      Setaria italica PlantCyc ILE
      Setaria viridis PlantCyc ILE
      Solanum lycopersicum PlantCyc ILE
      Solanum melongena PlantCyc ILE
      Solanum pennellii PlantCyc ILE
      Solanum tuberosum PlantCyc ILE
      Sorghum bicolor PlantCyc ILE
      Sphagnum fallax PlantCyc ILE
      Spinacia oleracea PlantCyc ILE
      Spirodela polyrhiza PlantCyc ILE
      Thellungiella parvula PlantCyc ILE
      Theobroma cacao PlantCyc ILE
      Trifolium pratense PlantCyc ILE
      Triticum aestivum PlantCyc ILE
      Triticum urartu PlantCyc ILE
      Vitis vinifera PlantCyc ILE
      Volvox carteri PlantCyc ILE
      Zea mays subsp. mays PlantCyc ILE
      Zostera marina PlantCyc ILE
    • Bio Activity:

      (+)-7-epi-12-hydroxyjasmonoyl-L-isoleucine + H2O -> cis-tuberonic acid + L-isoleucine PlantCyc ILE
      a jasmonate + L-isoleucine + ATP -> a jasmonoyl-L-isoleucine + AMP + diphosphate + H+ PlantCyc ILE
      Amino Acids & Building Blocks TargetMol T0063
      Amino Acids and Derivatives TargetMol T0063
      L-isoleucine + 2-oxoglutarate <--> L-glutamate + (S)-3-methyl-2-oxopentanoate PlantCyc ILE
      L-isoleucine + a reduced [NADPH-hemoprotein reductase] + oxygen -> N-hydroxy-L-isoleucine + an oxidized [NADPH-hemoprotein reductase] + H2O + H+ PlantCyc ILE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 225.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.9±6.0 kJ/mol
Flash Point: 90.3±22.6 °C
Index of Refraction: 1.463
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 126.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.59
    Log Kow (Exper. database match) =  -1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-009  (Modified Grain method)
    MP  (exp database):  280-281 de deg C
    Subcooled liquid VP: 5.28E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.191e+004
       log Kow used: -1.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.44e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  4.12e+004 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)
     Water Sol (Exper. database match) =  2.23e+004 mg/L (25 deg C)
        Exper. Ref:  CRC HANDBOOK
     Water Sol (Exper. database match) =  5.35e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  2.92e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26857 mg/L
    Wat Sol (Exper. database match) =  34400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  41200.00
       Exper. Ref:  SEIDELL,A (1941)
    Wat Sol (Exper. database match) =  22300.00
       Exper. Ref:  CRC HANDBOOK
    Wat Sol (Exper. database match) =  53500.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  29200.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.326E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (exp database)
  Log Kaw used:  -6.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2983  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4852
   Biowin6 (MITI Non-Linear Model):   0.4645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7353
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000704 Pa (5.28E-006 mm Hg)
  Log Koa (Koawin est  ): 5.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5822 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.387
      Log Koc:  0.924 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  3.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+005  hours   (8006 days)
    Half-Life from Model Lake : 2.096E+006  hours   (8.734E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           6.03         1000       
   Water     35.7            208          1000       
   Soil      64.1            416          1000       
   Sediment  0.0617          1.87e+003    0          
     Persistence Time: 356 hr




                    

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