ChemSpider 2D Image | (2R)-2-Amino-N-[(6R)-2-({(1S)-1-[(ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylethanimidic acid | C21H27N3O7S

(2R)-2-Amino-N-[(6R)-2-({(1S)-1-[(ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylethanimidic acid

  • Molecular FormulaC21H27N3O7S
  • Average mass465.520 Da
  • Monoisotopic mass465.156982 Da
  • ChemSpider ID57643373

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(2R)-2-Amino-N-[(6R)-2-({(1S)-1-[(ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylethanimidic acid [ACD/IUPAC Name]
(2R)-2-Amino-N-[(6R)-2-({(1S)-1-[(ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylethanimidsäure [German] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-1-hydroxy-2-phenylethylidene]amino]-3,3-dimethyl-7-oxo-, (1S)-1-[(ethoxycarbonyl)oxy]ethyl ester, (6R)- [ACD/Index Name]
Acide (2R)-2-amino-N-[(6R)-2-({(1S)-1-[(éthoxycarbonyl)oxy]éthoxy}carbonyl)-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phényléthanimidique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 346.9±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 26.66
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 52.05
Polar Surface Area: 166 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 322.1±7.0 cm3

Click to predict properties on the Chemicalize site


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