ChemSpider 2D Image | N-[(5-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-2-biphenylyl)carbonyl]-L-leucine | C22H29N3O3S

N-[(5-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-2-biphenylyl)carbonyl]-L-leucine

  • Molecular FormulaC22H29N3O3S
  • Average mass415.549 Da
  • Monoisotopic mass415.192963 Da
  • ChemSpider ID8042250

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Leucine, N-[[5-[[(2R)-2-amino-3-mercaptopropyl]amino][1,1'-biphenyl]-2-yl]carbonyl]- [ACD/Index Name]
N-[(5-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-2-biphenylyl)carbonyl]-L-leucin [German] [ACD/IUPAC Name]
N-[(5-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-2-biphenylyl)carbonyl]-L-leucine [ACD/IUPAC Name]
N-[(5-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-2-biphénylyl)carbonyl]-L-leucine [French] [ACD/IUPAC Name]
N-[(5-{[(2R)-2-amino-3-sulfanylpropyl]amino}biphenyl-2-yl)carbonyl]-L-leucine
(2S)-2-[[4-[[(2R)-2-Azaniumyl-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoate
(S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carbonyl]-amino}-4-methyl-pentanoic acid
CHEMBL282103
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL282103/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 355.6±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 143 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 343.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-016  (Modified Grain method)
    Subcooled liquid VP: 8.74E-013 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):  6.074
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.68 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 :   8.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -19.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2779
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7695
 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):  1.17E-010 Pa (8.74E-013 mm Hg)
  Log Koa (Koawin est  ): 22.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+004 
       Octanol/air (Koa) model:  7.83E+009 
   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 = 188.8747 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 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    :  7354
      Log Koc:  3.867 

 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: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+018  hours   (5.789E+016 days)
    Half-Life from Model Lake : 1.516E+019  hours   (6.316E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.87e-008       1.36         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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