ChemSpider 2D Image | (2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}(3,3,3-~2~H_3_)propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name) | C24H31D3N2O5

(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}(3,3,3-2H3)propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC24H31D3N2O5
  • Average mass433.556 Da
  • Monoisotopic mass433.265594 Da
  • ChemSpider ID58784547

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}(3,3,3-2H3)propanoyl]octahydro-1H-indol-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}(3,3,3-2H3)propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]amino}(3,3,3-2H3)propanoyl]octahydro-1H-indole-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.4±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 14.06
ACD/LogD (pH 7.4): 0.17
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: 48.7±3.0 dyne/cm
Molar Volume: 364.6±3.0 cm3

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