ChemSpider 2D Image | Z-Val-Phe-H | C22H26N2O4

Z-Val-Phe-H

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID65358
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(2S)-3-Méthyl-1-oxo-1-{[(2S)-1-oxo-3-phényl-2-propanyl]amino}-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
88191-84-8 [RN]
Benzyl [(2S)-3-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenyl-2-propanyl]amino}-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl [(2S)-3-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}butan-2-yl]carbamate
Benzyl-[(2S)-3-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenyl-2-propanyl]amino}-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[[(1S)-1-formyl-2-phenylethyl]amino]carbonyl]-2-methylpropyl]-, phenylmethyl ester [ACD/Index Name]
Z-Val-Phe-H
[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
[1-(1-Formyl-2-phenyl-ethylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
756485-04-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MDL-28170 [DBID]
WCJ9LQ197S [DBID]
AIDS006474 [DBID]
AIDS-006474 [DBID]
Bio2_000277 [DBID]
Bio2_000757 [DBID]
EU-0100730 [DBID]
KBio2_000277 [DBID]
KBio2_002845 [DBID]
KBio2_005413 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      A dipeptide resulting from the formal condensation of the carboxy group of <element>N</element>-benzyloxycarbonyl-<stereo>L</stereo>-valine with the amino group of <stereo>L</stereo>-phenylalanine ald ehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a <greek>gamma</greek>-secretase inhibitor. ChEBI CHEBI:82818
      A dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine ald; ehyde. It is a potent cell-permeable inhibitor of c alpain I and II, and is also a gamma-secretase inhibitor. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82818
      Cell Cycle EU-OpenScreen [M 6690]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.0±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.19
ACD/KOC (pH 5.5): 1765.60
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.08
ACD/KOC (pH 7.4): 1764.85
Polar Surface Area: 85 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 331.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  24.21
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.492E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4506
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.8329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1115
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9130
 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):  3.67E-007 Pa (2.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18 
       Octanol/air (Koa) model:  6.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4364 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.25E+004
      Log Koc:  4.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.293 (BCF = 19.63)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.663E+010  hours   (1.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.000932        3.4          1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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