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

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Properties Simple | Detailed

Formula C17H20N2O5S
IUPAC Name (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 364.416 g·mol−1
Heat of Formation -702.1 ± 16.7 kJ·mol−1
Dipole Moment 5.37 ± 1.08 D
Volume 415.48 Å 3
Surface Area 321.09 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-1-oxo-2-(phenoxy)propyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-(phenoxy)propanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[[(2r)-2-(phenoxy)propanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey NONJJLVGHLVQQM-ADGXKJENSA-N
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