ChemSpider 2D Image | (2S,5R,6R)-6-({(2R)-2-[({2-[(Carboxycarbonyl)(ethyl)amino]ethyl}carbamoyl)amino]-2-phenylacetyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C23H29N5O8S

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

  • Molecular FormulaC23H29N5O8S
  • Average mass535.570 Da
  • Monoisotopic mass535.173706 Da
  • ChemSpider ID77499098

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-6-({(2R)-2-[({2-[(Carboxycarbonyl)(ethyl)amino]ethyl}carbamoyl)amino]-2-phenylacetyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-({(2R)-2-[({2-[(Carboxycarbonyl)(ethyl)amino]ethyl}carbamoyl)amino]-2-phenylacetyl}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-[[(2R)-2-[[[[2-[(carboxycarbonyl)ethylamino]ethyl]amino]carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-6-({(2R)-2-[({2-[(carboxycarbonyl)(éthyl)amino]éthyl}carbamoyl)amino]-2-phénylacétyl}amino)-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
64844-70-8 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 79.7±5.0 dyne/cm
Molar Volume: 357.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement