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


  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID5880
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source

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

(2S)-2-amino-4-methylpentanoic acid
(S)-2-Amino-4-methylpentanoic acid
200-522-0 [EINECS]
2-Amino-4-methylpentanoic acid, (S)-

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

3297 [DBID]
6165 [DBID]
MFCD00002617 [DBID]
61819_FLUKA [DBID]
61830_FLUKA [DBID]
72706_FLUKA [DBID]
78019_FLUKA [DBID]
AI3-08899 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Small white lustrous plates or crystalline powder; odourless Food and Agriculture Organization of the United Nations L-Leucine
      white powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Moisture and light sensitive. Incompatible with strong oxidising agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 5379 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential Toxin, Toxin-Target Database T3D4365
    • Safety:

      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A12311
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A12311
    • Chemical Class:

      The <stereo>L</stereo>-enantiomer of leucine. ChEBI CHEBI:15603, CHEBI:57427
      The L-enantiomer of leucine. ChEBI, CHEBI:15603
      Zwitterionic form of <stereo>L</stereo>-leucine. ChEBI CHEBI:15603, CHEBI:57427
      Zwitterionic form of L-leucine. ChEBI, CHEBI:57427
    • Compound Source:

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

      (indol-3-yl)acetate + L-leucine + ATP -> indole-3-acetyl-L-leucine + AMP + diphosphate + H+ PlantCyc LEU
      a jasmonate + L-leucine + ATP -> a jasmonoyl-L-leucine + AMP + diphosphate + H+ PlantCyc LEU
      indole-3-acetyl-L-leucine + H2O -> (indol-3-yl)acetate + L-leucine PlantCyc LEU
      L-leucine + 2-oxoglutarate <--> L-glutamate + 4-methyl-2-oxopentanoate PlantCyc LEU

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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) =  -1.52
       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):  5.52E-009  (Modified Grain method)
    MP  (exp database):  293 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):  1.538e+004
       log Kow used: -1.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.15e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.18e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26857 mg/L
    Wat Sol (Exper. database match) =  21500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  11800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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]:  6.195E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (exp database)
  Log Kaw used:  -6.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.326
      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  ): 5.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  5.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  4.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2976 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.034 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    :  7.842
      Log Koc:  0.894 

 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: -1.52 (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       0.175           6.07         1000       
   Water     35.8            208          1000       
   Soil      64              416          1000       
   Sediment  0.0619          1.87e+003    0          
     Persistence Time: 353 hr


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