ChemSpider 2D Image | (2S,3aS,6aS)-1-[(2R)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}(3,3,3-~2~H_3_)propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name) | C21H25D3N2O5

(2S,3aS,6aS)-1-[(2R)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}(3,3,3-2H3)propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC21H25D3N2O5
  • Average mass391.476 Da
  • Monoisotopic mass391.218658 Da
  • ChemSpider ID57530526

  • 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,3aS,6aS)-1-[(2R)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}(3,3,3-2H3)propanoyl]octahydrocyclopenta[b]pyrrol-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3aS,6aS)-1-[(2R)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}(3,3,3-2H3)propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S,3aS,6aS)-1-[(2R)-2-{[(1S)-1-carboxy-3-phénylpropyl]amino}(3,3,3-2H3)propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
1356933-70-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 304.9±3.0 cm3

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