ChemSpider 2D Image | [(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-(~2~H_5_)phenyl-2-butanyl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid | C23H23D5N2O5S2

[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid

  • Molecular FormulaC23H23D5N2O5S2
  • Average mass481.640 Da
  • Monoisotopic mass481.175354 Da
  • ChemSpider ID48061352

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid [ACD/IUPAC Name]
[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]essigsäure [German] [ACD/IUPAC Name]
1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-(phenyl-d5)propyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, (2S,6R)- [ACD/Index Name]
Acide [(2S,6R)-6-{[(2S)-1-éthoxy-1-oxo-4-(2H5)phényl-2-butanyl]amino}-5-oxo-2-(2-thiényl)-1,4-thiazépan-4-yl]acétique [French] [ACD/IUPAC Name]
1356840-03-3 [RN]
2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 717.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.1±3.0 kJ/mol
    Flash Point: 387.7±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 126.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 3.21
    ACD/KOC (pH 5.5): 23.84
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 149 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 357.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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