(2S,5R,6R)-6-{[(2'-Carboxy-2-Biphenylyl)Carbonyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C22H20N2O6S
IUPAC Name (2s,5r,6r)-6-[[2-(2-carboxyphenyl)benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 440.469 g·mol−1
Heat of Formation -791.1 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 491.96 Å 3
Surface Area 369.56 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[2-(2-carboxyphenyl)benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(2-carboxyphenyl)benzoyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(2-carboxyphenyl)phenyl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[[2-(2-carboxyphenyl)phenyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 2-(2'-carboxyphenyl)benzoyl-6-aminopenicillanic acid
  • 2-cbapa
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2'-carboxy(1,1'-biphenyl)-2-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta))-
CAS Number(s)
  • 14796-35-1
InChIKey WBCAUHBSTJESRM-JTDSTZFVSA-N
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