3,3-Dimethyl-7-Oxo-6-[2-Phenyl-D-2-(Sulfoamino)Acetamido]-4-Thia-1-Azabicyclo-[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H19N3O7S2
IUPAC Name (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 429.468 g·mol−1
Heat of Formation -1049.1 ± 16.7 kJ·mol−1
Dipole Moment 6.15 ± 1.08 D
Volume 456.29 Å 3
Surface Area 374.05 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 2.33 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-1-oxo-2-phenyl-2-(sulfoamino)ethyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-(sulfoamino)ethanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[[(2r)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey OIECDSKSPRTZHG-NJBDSQKTSA-N
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