ChemSpider 2D Image | (1R)-1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C21H27N3O7S

(1R)-1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC21H27N3O7S
  • Average mass465.520 Da
  • Monoisotopic mass465.156982 Da
  • ChemSpider ID32790618
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R)-1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
(1R)-1-[(Ethoxycarbonyl)oxy]ethyl-(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[(2R)-2-Amino-2-phénylacétyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de (1R)-1-[(éthoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (1R)-1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- [ACD/Index Name]
50972-17-3 [RN]
BACAMPICILLIN
UNII-8GM2J22278

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 678.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.1±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.70
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.13
ACD/KOC (pH 7.4): 120.96
Polar Surface Area: 163 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 338.3±5.0 cm3

Click to predict properties on the Chemicalize site






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