(5R,6R)-3-[(2-Acetamidoethyl)Sulfanyl]-6-Ethyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C13H18N2O4S
IUPAC Name (5r,6r)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 298.358 g·mol−1
Heat of Formation -599.5 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 353.35 Å 3
Surface Area 311.69 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-(2-acetamidoethylthio)-6-ethyl-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-(2-acetamidoethylthio)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethyl)thio)-6-ethyl-7-oxo-, monosodium salt
  • 3-(2-acetamidoethyl)thio-6-ethyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
  • ps 5
  • ps-5
CAS Number(s)
  • 67007-79-8
InChIKey MHSNTZYKSLYGOM-RKDXNWHRSA-N
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