(6R,7R)-7-{[(2R)-2-Amino-2-(2,5-Cyclohexadien-1-Yl)Acetyl]Amino}-3-Methoxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H19N3O5S
IUPAC Name (6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-2,5-dien-1-yl-acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 365.404 g·mol−1
Heat of Formation -534.8 ± 16.7 kJ·mol−1
Dipole Moment 6.44 ± 1.08 D
Volume 409.26 Å 3
Surface Area 341.56 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-2-amino-2-(1-cyclohexa-2,5-dienyl)-1-oxoethyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(1-cyclohexa-2,5-dienyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(1-cyclohexa-2,5-dienyl)acetyl]amino]-8-keto-3-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(1-cyclohexa-2,5-dienyl)ethanoyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey QBHQOFVJNUQDCO-UEKVPHQBSA-N
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