(2S,5R,6R)-6-{[(2R)-2-Carboxy-2-Phenylacetyl]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 C17H18N2O6S
IUPAC Name (2s,5r,6r)-6-[[(2r)-2-carboxy-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 378.400 g·mol−1
Heat of Formation -897.3 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 419.96 Å 3
Surface Area 329.6 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.77 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[(2r)-3-hydroxy-1,3-dioxo-2-phenylpropyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-3-hydroxy-3-keto-2-phenyl-propanoyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-3-hydroxy-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-3-hydroxy-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey FPPNZSSZRUTDAP-NJBDSQKTSA-N
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