ChemSpider 2D Image | (2R)-2-{[(3R)-1-(Carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-(~2~H_5_)phenylbutanoic acid | C22H19D5N2O5

(2R)-2-{[(3R)-1-(Carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-(2H5)phenylbutanoic acid

  • Molecular FormulaC22H19D5N2O5
  • Average mass401.467 Da
  • Monoisotopic mass401.199921 Da
  • ChemSpider ID78075978

  • 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

(2R)-2-{[(3R)-1-(Carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-(2H5)phenylbutanoic acid [ACD/IUPAC Name]
(2R)-2-{[(3R)-1-(Carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-(2H5)phenylbutansäure [German] [ACD/IUPAC Name]
1H-1-Benzazepine-1-acetic acid, 3-[[(1R)-1-carboxy-3-(phenyl-d5)propyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3R)- [ACD/Index Name]
Acide (2R)-2-{[(3R)-1-(carboxyméthyl)-2-oxo-2,3,4,5-tétrahydro-1H-1-benzazépin-3-yl]amino}-4-(2H5)phénylbutanoïque [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: 711.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 384.0±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 294.8±5.0 cm3

Click to predict properties on the Chemicalize site


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