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

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Properties Simple | Detailed

Formula C15H22N2O6S
IUPAC Name (1s,4s,5s,7r)-7-[[(5s)-5-amino-5-carboxy-pentanoyl]amino]-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
Molecular Mass 358.410 g·mol−1
Heat of Formation -1096.1 ± 16.7 kJ·mol−1
Dipole Moment 4.67 ± 1.08 D
Volume 414.21 Å 3
Surface Area 353.51 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s,5s,6r)-6-[[(5s)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3,3-dimethyl-7-oxo-4-thiabicyclo[3.2.0]heptane-2-carboxylic acid
  • (1s,2s,5s,6r)-6-[[(5s)-5-amino-6-hydroxy-6-keto-hexanoyl]amino]-7-keto-3,3-dimethyl-4-thiabicyclo[3.2.0]heptane-2-carboxylic acid
  • (1s,2s,5s,6r)-6-[[(5s)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3,3-dimethyl-7-oxo-4-thiabicyclo[3.2.0]heptane-2-carboxylic acid
  • (1s,2s,5s,6r)-6-[[(5s)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3,3-dimethyl-7-oxo-4-thiabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey FIHUDIADLMVJET-CEAFUOJOSA-N
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