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

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Properties Simple | Detailed

Formula C18H22N2O5S
IUPAC Name (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxybutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 378.443 g·mol−1
Heat of Formation -689.8 ± 16.7 kJ·mol−1
Dipole Moment 5.28 ± 1.08 D
Volume 436.95 Å 3
Surface Area 378.54 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-1-oxo-2-(phenoxy)butyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-(phenoxy)butanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[[(2r)-2-(phenoxy)butanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey HOCWPKXKMNXINF-NFFDBFGFSA-N
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