ChemSpider 2D Image | (2S,5R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-phenoxy-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C22H22N2O5S

(2S,5R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-phenoxy-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC22H22N2O5S
  • Average mass426.486 Da
  • Monoisotopic mass426.124939 Da
  • ChemSpider ID34985851

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-phenoxy-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-phenoxy-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(2R)-2-phenoxy-2-phenylacetyl]amino]-, (2S,5R)- [ACD/Index Name]
Acide (2S,5R)-3,3-diméthyl-7-oxo-6-{[(2R)-2-phénoxy-2-phénylacétyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
1926-48-3 [RN]
fenbenicillin [INN]
UNII-641EDA6X6L

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

Density: 1.4±0.1 g/cm3
Boiling Point: 736.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 399.1±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 300.6±5.0 cm3

Click to predict properties on the Chemicalize site


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