ChemSpider 2D Image | (2,2-Dimethyl-7-oxo-6-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1-azepanyl)acetic acid | C19H26N2O4S

(2,2-Dimethyl-7-oxo-6-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1-azepanyl)acetic acid

  • Molecular FormulaC19H26N2O4S
  • Average mass378.486 Da
  • Monoisotopic mass378.161316 Da
  • ChemSpider ID23198588

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2,2-Dimethyl-7-oxo-6-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1-azepanyl)acetic acid [ACD/IUPAC Name]
(2,2-Dimethyl-7-oxo-6-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1-azepanyl)essigsäure [German] [ACD/IUPAC Name]
(2,2-dimethyl-7-oxo-6-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}azepan-1-yl)acetic acid
1H-Azepine-1-acetic acid, hexahydro-6-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-2,2-dimethyl-7-oxo- [ACD/Index Name]
Acide (2,2-diméthyl-7-oxo-6-{[(2S)-3-phényl-2-sulfanylpropanoyl]amino}-1-azépanyl)acétique [French] [ACD/IUPAC Name]
[6-(2-Mercapto-3-phenyl-propionylamino)-2,2-dimethyl-7-oxo-azepan-1-yl]-acetic acid
CHEMBL114658

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.6±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 302.2±5.0 cm3

Click to predict properties on the Chemicalize site


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