ChemSpider 2D Image | L-gamma-Glutamyl-S-nitroso-L-cysteinylglycine | C10H16N4O7S

L-γ-Glutamyl-S-nitroso-L-cysteinylglycine

  • Molecular FormulaC10H16N4O7S
  • Average mass336.322 Da
  • Monoisotopic mass336.073975 Da
  • ChemSpider ID94647
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Glycine, L-γ-glutamyl-S-nitroso-L-cysteinyl- [ACD/Index Name]
glycine, N-(N-L-γ-glutamyl-S-nitroso-L-cysteinyl)-
L-γ-Glutamyl-S-nitroso-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-nitroso-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-nitroso-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-(nitrososulfanyl)ethyl]carbamoyl}butanoic acid
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(nitrososulfanyl)ethyl]carbamoyl}butanoic acid
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
(S)-2-Amino-5-(((R)-1-((carboxymethyl)amino)-3-(nitrosothio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid
[57564-91-7]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS010089 [DBID]
AIDS-010089 [DBID]
BRN 3566211 [DBID]
CCRIS 2095 [DBID]
nchembio.2007.33-comp11 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      A carrier of NO, relaxing smooth muscle and inhibiting platelet aggregation. Tocris Bioscience 0603, 603
      Cell Biology Tocris Bioscience 603
      Nitric Oxide Signaling Tocris Bioscience 603
      NO carrier. Breaks down to release NO Tocris Bioscience 0603
      Signal Transduction Tocris Bioscience 603

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 73.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 78.8±7.0 dyne/cm
Molar Volume: 200.1±7.0 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) =  -5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-012 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):  1.741e+005
       log Kow used: -5.56 (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 :   6.55E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.56  (KowWin est)
  Log Kaw used:  -21.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3069
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1012  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5878  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0234
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (Koawin est  ): 16.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       Octanol/air (Koa) model:  2.52E+003 
   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 =  93.6477 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 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    :  218.5
      Log Koc:  2.340 

 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: -5.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+020  hours   (6.83E+018 days)
    Half-Life from Model Lake : 1.788E+021  hours   (7.451E+019 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       1.19e-010       2.74         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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