(2R,4R,6R,7R)-4-Methyl-8-Oxo-7-[(Phenylacetyl)Amino]-5-Thia-1-Azatricyclo[4.2.0.0~2,4~]Octane-2-Carboxylic Acid

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Formula C16H16N2O4S
IUPAC Name (2r,4r,6r,7r)-4-methyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azatricyclo[4.2.0.0 2,4 ]octane-2-carboxylic acid
Molecular Mass 332.374 g·mol−1
Heat of Formation -382.1 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 378.38 Å 3
Surface Area 292.29 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2,3)-alpha-methylenebenzylpenicillin
  • 2,3-alpha-methylenepenam
  • 2,3-methylene penam
  • 5-thia-1-azatricyclo(4.2.0.0(2,4))octane-2-carboxylic acid, 4-methyl-8-oxo-7-((phenylacetyl)amino)-, (2r-(2alpha,4alpha,6beta,7alpha))-
  • alpha-2,3-methylenepenicillin g
  • ro 23-6829
  • ro-23-6829
CAS Number(s)
  • 110220-97-8
InChIKey VLLBEUGNWBHYGD-UIBBOPPKSA-N
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