ChemSpider 2D Image | 3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid | C22H31N3O5S

3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID67865566
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

1,3,4-Thiadiazole-2-carboxylic acid, 5-(1,1-dimethylethyl)-3-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-2,3-dihydro- [ACD/Index Name]
3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazol-2-carbonsäure [German] [ACD/IUPAC Name]
3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-{N-[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]-L-alanyl}-5-(2-méthyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylique [French] [ACD/IUPAC Name]
5-(tert-butyl)-3-((s)-2-(((s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.2±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 121.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 360.8±7.0 cm3

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