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ChemSpider 2D Image | L-Cysteinylglycine | C5H10N2O3S

L-Cysteinylglycine

  • Molecular FormulaC5H10N2O3S
  • Average mass178.210 Da
  • Monoisotopic mass178.041214 Da
  • ChemSpider ID388596
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Cysteinylglycine [ACD/IUPAC Name]
(Z)-N-[(2R)-2-Amino-1-hydroxy-3-sulfanylpropyliden]glycin [German] [ACD/IUPAC Name]
(Z)-N-[(2R)-2-Amino-1-hydroxy-3-sulfanylpropylidene]glycine [ACD/IUPAC Name]
(Z)-N-[(2R)-2-Amino-1-hydroxy-3-sulfanylpropylidène]glycine [French] [ACD/IUPAC Name]
19246-18-5 [RN]
Glycine, L-cysteinyl- [ACD/Index Name]
Glycine, N-[(2R)-2-amino-1-hydroxy-3-mercaptopropylidene]-, (Z)- [ACD/Index Name]
L-Cysteinylglycin [German] [ACD/IUPAC Name]
L-Cystéinylglycine [French] [ACD/IUPAC Name]
N-L-cysteinyl-Glycine
More...

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

384644SZ9T [DBID]
C01419 [DBID]
nchembio.2007.33-comp18 [DBID]
UNII:384644SZ9T [DBID]
UNII-384644SZ9T [DBID]
ZINC04095652 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A dipeptide consisting of glycine having an <stereo>L</stereo>-cysteinyl attached to its <locant>alpha</locant>-amino group. It is an intermediate metabolite in glutathione metabolism. ChEBI CHEBI:4047, CHEBI:61694
      A dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4047
      The zwitterion of <stereo>L</stereo>-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. ChEBI CHEBI:4047, CHEBI:61694
      The zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61694

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.8±6.0 kJ/mol
Flash Point: 231.4±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -3.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 129.7±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) =  -1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  8.298e+004
       log Kow used: -1.73 (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
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (KowWin est)
  Log Kaw used:  -13.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1402  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5712
   Biowin6 (MITI Non-Linear Model):   0.4691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5184
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4481 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.22E+012  hours   (9.252E+010 days)
    Half-Life from Model Lake : 2.422E+013  hours   (1.009E+012 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       1.63e-008       2.39         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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