ChemSpider 2D Image | ZJ 43 | C12H20N2O7

ZJ 43

  • Molecular FormulaC12H20N2O7
  • Average mass304.296 Da
  • Monoisotopic mass304.127045 Da
  • ChemSpider ID9897269

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

723331-20-2 [RN]
Acide N-{[(1S)-1-carboxy-3-méthylbutyl]carbamoyl}-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]- [ACD/Index Name]
N-{[(1S)-1-Carboxy-3-methylbutyl]carbamoyl}-L-glutamic acid [ACD/IUPAC Name]
N-{[(1S)-1-Carboxy-3-methylbutyl]carbamoyl}-L-glutaminsäure [German] [ACD/IUPAC Name]
ZJ 43
(2S)-2-({[(1S)-1-CARBOXY-3-METHYLBUTYL]CARBAMOYL}AMINO)PENTANEDIOIC ACID
(S)-2-(3-((S)-1-carboxy-3-methylbutyl)ureido)pentanedioic acid
[723331-20-2] [RN]
CHEMBL596351
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Acenta Discovery, Inc. Tocris Bioscience 2675

    • Bio Activity:

      Carboxypeptidase Tocris Bioscience 2675
      Enzymes Tocris Bioscience 2675
      Glutamate carboxypeptidase II and III (NAALADase, NAAG peptidase) inhibitor Tocris Bioscience 2675
      Potent inhibitor of glutamate carboxypeptidase II and III (GCP II and III/NAAG peptidase/NAALADase) (Ki values are 0.8 and 23 nM respectively) that inhibits the hydrolysis of NAAG (IC50 = 2.4 nM) . Do es not directly interact with NMDA or metabotropic glutamate receptors. Reduces neuronal degeneration in a rat model of traumatic brain injury (TBI) and reduces locomotor activity in the PCP-model of schizophrenia. Tocris Bioscience 2675
      Potent inhibitor of glutamate carboxypeptidase II and III (GCP II and III/NAAG peptidase/NAALADase) (Ki values are 0.8 and 23 nM respectively) that inhibits the hydrolysis of NAAG (IC50 = 2.4 nM) . Does not directly interact with NMDA or metabotropic glutamate receptors. Reduces neuronal degeneration in a rat model of traumatic brain injury (TBI) and reduces locomotor activity in the PCP-model of schizophrenia. Tocris Bioscience 2675
      Potent inhibitor of glutamate carboxypeptidase II and III (GCP II and III/NAAG peptidase/NAALADase) (Ki values are 0.8 and 23 nM respectively) that inhibits the hydrolysis of NAAG (IC50 = 2.4 nM) . Does not directly interact with NMDA or metabotropic glutamate receptors. Reduces neuronal degeneration in a rat model of traumatic brain injury (TBI) and reduces locomotor activity in the PCP-model of schizophrenia. Tocris Bioscience 2675
      Proteases Tocris Bioscience 2675

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 331.5±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 226.4±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-011  (Modified Grain method)
    Subcooled liquid VP: 4.93E-009 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):  450.4
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83747 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -19.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8207
   Biowin2 (Non-Linear Model)     :   0.6495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6205  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5654  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.1386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8177
 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):  6.57E-007 Pa (4.93E-009 mm Hg)
  Log Koa (Koawin est  ): 19.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56 
       Octanol/air (Koa) model:  5.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6436 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  662.9
      Log Koc:  2.821 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.464E+017  hours   (2.693E+016 days)
    Half-Life from Model Lake : 7.052E+018  hours   (2.938E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.49e-011       10.4         1000       
   Water     33.9            208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

Click to predict properties on the Chemicalize site


Advertisement