ChemSpider 2D Image | trans-4-{[(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)amino]methyl}cyclohexanecarboxylic acid | C22H32N2O5

trans-4-{[(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)amino]methyl}cyclohexanecarboxylic acid

  • Molecular FormulaC22H32N2O5
  • Average mass404.500 Da
  • Monoisotopic mass404.231110 Da
  • ChemSpider ID22872389

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acide trans-4-{[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl)amino]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]methyl]-, trans- [ACD/Index Name]
trans-4-{[(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)amino]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-{[(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)amino]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
1173662-67-3 [RN]
4-[(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-methyl]-cyclohexanecarboxylic acid
AC1OQQNX
AKOS005504049
CHEMBL1703858
HMS2763N14
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 645.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 344.5±30.1 °C
    Index of Refraction: 1.533
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 27.26
    ACD/KOC (pH 5.5): 225.82
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.66
    Polar Surface Area: 105 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 351.2±3.0 cm3

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