(2S,5R,6R)-6-[(4-Hydroxy-3,5-Diiodobenzoyl)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 C15H14I2N2O5S
IUPAC Name (2s,5r,6r)-6-[(4-hydroxy-3,5-diiodo-benzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 588.156 g·mol−1
Heat of Formation -516.9 ± 16.7 kJ·mol−1
Dipole Moment 5.59 ± 1.08 D
Volume 456.41 Å 3
Surface Area 382.26 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[(4-hydroxy-3,5-diiodo-benzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[(4-hydroxy-3,5-diiodo-benzoyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[(4-hydroxy-3,5-diiodo-phenyl)carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(4-hydroxy-3,5-diiodophenyl)-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((4-hydroxy-3,5-diiodobenzoyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta))-
  • 6-(4-hydroxy-3,5-diiodobenzamido)penicilloic acid
  • ohdibp
CAS Number(s)
  • 94887-73-7
InChIKey NBUBLMPREAGKRH-DFAYQTQMSA-N
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