ChemSpider 2D Image | [(3S)-3-{[(2R)-1-Ethoxy-1-oxo-4-(~2~H_5_)phenyl-2-butanyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid | C24H23D5N2O5

[(3S)-3-{[(2R)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid

  • Molecular FormulaC24H23D5N2O5
  • Average mass429.520 Da
  • Monoisotopic mass429.231201 Da
  • ChemSpider ID78075979

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

[(3S)-3-{[(2R)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid [ACD/IUPAC Name]
[(3S)-3-{[(2R)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]essigsäure [German] [ACD/IUPAC Name]
1H-1-Benzazepine-1-acetic acid, 3-[[(1R)-1-(ethoxycarbonyl)-3-(phenyl-d5)propyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)- [ACD/Index Name]
Acide [(3S)-3-{[(2R)-1-éthoxy-1-oxo-4-(2H5)phényl-2-butanyl]amino}-2-oxo-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 691.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 371.8±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.29
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 335.8±5.0 cm3

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