ChemSpider 2D Image | (6R)-6-{[Amino(1,4-cyclohexadien-1-yl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C16H21N3O4S

(6R)-6-{[Amino(1,4-cyclohexadien-1-yl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID21498471

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

(6R)-6-{[Amino(1,4-cyclohexadien-1-yl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(6R)-6-{[Amino(1,4-cyclohexadien-1-yl)acetyl]amino}-3,3-dimethyl-7-oxo-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, 6-[[2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-, (6R)- [ACD/Index Name]
Acide (6R)-6-{[2-amino-2-(1,4-cyclohexadién-1-yl)acétyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [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: 653.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 348.7±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 245.2±5.0 cm3

Click to predict properties on the Chemicalize site


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