ChemSpider 2D Image | tert-Butyl (3S)-3-{benzyl[(1S)-1-phenylethyl]amino}-5-methylhexanoate | C26H37NO2

tert-Butyl (3S)-3-{benzyl[(1S)-1-phenylethyl]amino}-5-methylhexanoate

  • Molecular FormulaC26H37NO2
  • Average mass395.578 Da
  • Monoisotopic mass395.282440 Da
  • ChemSpider ID24599680

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-{Benzyl[(1S)-1-phényléthyl]amino}-5-méthylhexanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3S)-3-{benzyl[(1S)-1-phenylethyl]amino}-5-methylhexanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-{benzyl[(1S)-1-phenylethyl]amino}-5-methylhexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 5-methyl-3-[[(1S)-1-phenylethyl](phenylmethyl)amino]-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
tert-Butyl (3S)-3-{benzyl[(1S)-1-phenylethyl]amino}-5-methylhexanoate
3-(S)-[Benzyl-(1-(S)-phenyl-ethyl)-amino]-5-methyl-hexanoic acid tert-butyl ester
951174-17-7 [RN]
MFCD12546642
tert-Butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyl-hexanoate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 465.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 115.6±16.3 °C
    Index of Refraction: 1.529
    Molar Refractivity: 121.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.64
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 1601.93
    ACD/KOC (pH 5.5): 2523.17
    ACD/LogD (pH 7.4): 6.37
    ACD/BCF (pH 7.4): 37816.73
    ACD/KOC (pH 7.4): 59564.59
    Polar Surface Area: 30 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 393.3±3.0 cm3

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