ChemSpider 2D Image | BOC-ALA-PRO-NVA-4-CHLORO-SBZL | C25H36ClN3O5S

BOC-ALA-PRO-NVA-4-CHLORO-SBZL

  • Molecular FormulaC25H36ClN3O5S
  • Average mass526.088 Da
  • Monoisotopic mass525.206421 Da
  • ChemSpider ID31043953

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

90171-50-9 [RN]
BOC-ALA-PRO-NVA-4-CHLORO-SBZL
L-Prolinamide, N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-N-[(1S)-1-[[[(4-chlorophenyl)methyl]thio]carbonyl]butyl]- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-N-{(2S)-1-[(4-chlorbenzyl)sulfanyl]-1-oxo-2-pentanyl}-L-prolinamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-N-{(2S)-1-[(4-chlorobenzyl)sulfanyl]-1-oxo-2-pentanyl}-L-prolinamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alanyl-N-{(2S)-1-[(4-chlorobenzyl)sulfanyl]-1-oxo-2-pentanyl}-L-prolinamide [French] [ACD/IUPAC Name]
Boc-Ala-Pro-Nva p-chlorothiobenzyl ester
S-[(4-chlorophenyl)methyl] (2S)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanethioate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 710.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.8±3.0 kJ/mol
    Flash Point: 383.2±32.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 137.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 640.13
    ACD/KOC (pH 5.5): 3550.80
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 640.08
    ACD/KOC (pH 7.4): 3550.53
    Polar Surface Area: 130 Å2
    Polarizability: 54.6±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 429.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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