ChemSpider 2D Image | N-{[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid | C28H33ClN2O9

N-{[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid

  • Molecular FormulaC28H33ClN2O9
  • Average mass577.023 Da
  • Monoisotopic mass576.187439 Da
  • ChemSpider ID26326528

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acide N-{2-[(3R,5S)-7-chloro-5-(2,3-diméthoxyphényl)-1-(2,2-diméthylpropyl)-2-oxo-1,2,3,5-tétrahydro-4,1-benzoxazépin-3-yl]acétyl}-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-1,2,3,5-tetrahydro-2-oxo-4,1-benzoxazepin-3-yl]acetyl]- [ACD/Index Name]
N-{[(3R,5S)-7-Chlor-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-asparaginsäure [German] [ACD/IUPAC Name]
N-{[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid [ACD/IUPAC Name]
D9A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 786.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.1±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 443.0±3.0 cm3

Click to predict properties on the Chemicalize site


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