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Search term: amastatin (Found by approved synonym)
ChemSpider 2D Image | Amastatin | C21H38N4O8

Amastatin

  • Molecular FormulaC21H38N4O8
  • Average mass474.548 Da
  • Monoisotopic mass474.268951 Da
  • ChemSpider ID388612

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

67655-94-1 [RN]
Acide N-[(2S,3R)-3-amino-2-hydroxy-5-méthylhexanoyl]-L-valyl-L-valyl-L-aspartique [French] [ACD/IUPAC Name]
Amastatin
L-Aspartic acid, N-((2S,3R)-3-amino-2-hydroxy-5-methyl-1-oxohexyl)-L-valyl-L-valyl-
L-Aspartic acid, N-[(2S,3R)-3-amino-2-hydroxy-5-methyl-1-oxohexyl]-L-valyl-L-valyl- [ACD/Index Name]
N-((2S,3R)-3-Amino-2-hydroxy-5-methyl-1-oxohexyl)-L-valyl-L-valyl-L-aspartic acid
N-[(2S,3R)-3-Amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-asparaginsäure [German] [ACD/IUPAC Name]
N-[(2S,3R)-3-Amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
(Amino-2-hydroxy-5-methyl-hexanoyl)-L-valyl-L-valyl-L-aspartic acid
More...

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

AIDS059868 [DBID]
AIDS-059868 [DBID]
C01552 [DBID]
CCRIS 8681 [DBID]
CHEBI:2624 [DBID]
  • Miscellaneous

    • Chemical Class:

      A tetrapeptide comprising (2<stereo>S</stereo>,3<stereo>R</stereo>)-3-amino-2-hydroxy-5-methylhexanoyl, <stereo>L</stereo>-valyl, <stereo>L</stereo>-valyl and <stereo>L</stereo>-aspartic acid units jo ined in sequence ChEBI CHEBI:2624
      A tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units jo; ined in sequence ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2624
      A tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence ChEBI CHEBI:2624

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

Density: 1.2±0.1 g/cm3
Boiling Point: 795.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.7±6.0 kJ/mol
Flash Point: 434.7±32.9 °C
Index of Refraction: 1.523
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 386.4±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  824.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-024  (Modified Grain method)
    Subcooled liquid VP: 7.8E-021 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):  1290
       log Kow used: -1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.358E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -25.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6100
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9014  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7232  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0671
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9362
 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):  1.04E-018 Pa (7.8E-021 mm Hg)
  Log Koa (Koawin est  ): 23.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+012 
       Octanol/air (Koa) model:  1.51E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3005 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1778
      Log Koc:  3.250 

 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: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+024  hours   (5.814E+022 days)
    Half-Life from Model Lake : 1.522E+025  hours   (6.343E+023 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       7.81e-006       1.47         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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