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

Molecule SVG Image

Properties Simple | Detailed

Formula C16H17N3O5S
IUPAC Name (6r,7s)-7-[[(2r)-2-amino-2-phenyl-acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 363.388 g·mol−1
Heat of Formation -511.7 ± 16.7 kJ·mol−1
Dipole Moment 5.36 ± 1.08 D
Volume 403.16 Å 3
Surface Area 355.61 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -0.67 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-7-[[(2r)-2-amino-1-oxo-2-phenylethyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(2r)-2-amino-2-phenyl-acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(2r)-2-amino-2-phenyl-acetyl]amino]-8-keto-3-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(2r)-2-amino-2-phenyl-ethanoyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • cgp-9000
InChIKey RASPLVISAYEZCJ-JRPNMDOOSA-N
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