ChemSpider 2D Image | (2R,3aS,7aR)-1-[(2R)-2-{[(2R)-1-Ethoxy-1-oxo-4-(~2~H_5_)phenyl-2-butanyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name) | C24H29D5N2O5

(2R,3aS,7aR)-1-[(2R)-2-{[(2R)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC24H29D5N2O5
  • Average mass435.568 Da
  • Monoisotopic mass435.278168 Da
  • ChemSpider ID78075988

  • 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

(2R,3aS,7aR)-1-[(2R)-2-{[(2R)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}propanoyl]octahydro-1H-indol-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3aS,7aR)-1-[(2R)-2-{[(2R)-1-Ethoxy-1-oxo-4-(2H5)phenyl-2-butanyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2R,3aS,7aR)-1-[(2R)-2-{[(2R)-1-éthoxy-1-oxo-4-(2H5)phényl-2-butanyl]amino}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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