ChemSpider 2D Image | N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide | C19H37N5O5

N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide

  • Molecular FormulaC19H37N5O5
  • Average mass415.528 Da
  • Monoisotopic mass415.279480 Da
  • ChemSpider ID392472

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Alaninamide, N-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-methyl-L-valyl-N-(2-aminoethyl)- [ACD/Index Name]
N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamid [German] [ACD/IUPAC Name]
N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide [ACD/IUPAC Name]
N-{(2R)-2-[2-(Hydroxyamino)-2-oxoéthyl]-4-méthylpentanoyl}-3-méthyl-L-valyl-N-(2-aminoéthyl)-L-alaninamide [French] [ACD/IUPAC Name]
[689284-12-6] [RN]
689284-12-6 [RN]
TAPI 2
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ADAM-17 (TACE) and MMP inhibitor Tocris Bioscience 6013
      ADAM-17 (TACE) and MMP inhibitor (Ki = 120 nM at ADAM-17). Sensitizes cancer stem cells to the lethal effects of 5-FU in vitro. Blocks shedding of TNF-alpha from cell membranes. Tocris Bioscience 6013
      ADAMs Tocris Bioscience 6013
      Enzymes Tocris Bioscience 6013
      Proteases Tocris Bioscience 6013

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.506
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 368.6±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-022  (Modified Grain method)
    Subcooled liquid VP: 2.07E-018 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):  772
       log Kow used: -0.95 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.191E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -25.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1501
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9306  (months      )
   Biowin4 (Primary Survey Model) :   3.7543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0459
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0614
 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):  2.76E-016 Pa (2.07E-018 mm Hg)
  Log Koa (Koawin est  ): 24.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+010 
       Octanol/air (Koa) model:  5.52E+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 =  89.6422 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 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    :  3.893E+005
      Log Koc:  5.590 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.783E+023  hours   (4.076E+022 days)
    Half-Life from Model Lake : 1.067E+025  hours   (4.447E+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       1.69e-008       2.86         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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