ChemSpider 2D Image | 3-({[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-L-alanine | C20H24N6O7S

3-({[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-L-alanine

  • Molecular FormulaC20H24N6O7S
  • Average mass492.506 Da
  • Monoisotopic mass492.142731 Da
  • ChemSpider ID7987938

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-({[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-L-alanin [German] [ACD/IUPAC Name]
3-({[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-L-alanine [ACD/IUPAC Name]
3-({2-[(5R)-3-(4-Carbamimidoylphényl)-4,5-dihydro-1,2-oxazol-5-yl]acétyl}amino)-N-[(3,5-diméthyl-1,2-oxazol-4-yl)sulfonyl]-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-[[2-[(5R)-3-[4-[(Z)-aminoiminomethyl]phenyl]-4,5-dihydro-5-isoxazolyl]acetyl]amino]-N-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]- [ACD/Index Name]
3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-2-(3,5-dimethyl-isoxazole-4-sulfonylamino)-propionic acid (DMP 802)
CHEMBL117989
CHEMBL275611
DMP-802

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 68.9±7.0 dyne/cm
Molar Volume: 304.4±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-018  (Modified Grain method)
    Subcooled liquid VP: 6.81E-015 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):  328.2
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2725.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -24.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.6233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2492
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8647
 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):  9.08E-013 Pa (6.81E-015 mm Hg)
  Log Koa (Koawin est  ): 23.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+006 
       Octanol/air (Koa) model:  1.56E+011 
   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 =  65.7374 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 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    :  1.914E+005
      Log Koc:  5.282 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.048E+023  hours   (1.687E+022 days)
    Half-Life from Model Lake : 4.416E+024  hours   (1.84E+023 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-011       3.9          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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