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

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Properties Simple | Detailed

Formula C14H18N2O5S
IUPAC Name (5r,6e)-3-(2-acetamidoethylsulfanyl)-6-(2-hydroxy-1-methyl-ethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 326.368 g·mol−1
Heat of Formation -746.0 ± 16.7 kJ·mol−1
Dipole Moment 1.01 ± 1.08 D
Volume 366.05 Å 3
Surface Area 284.37 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 2.11 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6e)-3-(2-acetamidoethylsulfanyl)-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6e)-3-(2-acetamidoethylsulfanyl)-6-(2-hydroxy-1-methyl-ethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6e)-3-(2-acetamidoethylthio)-6-(2-hydroxy-1-methyl-ethylidene)-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6e)-3-(2-acetamidoethylthio)-6-(2-hydroxy-1-methylethylidene)-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-(2-hydroxy-1-methylethylidene)-7-oxo-, (r-(e))-
  • 6643 x
  • 6643-x
  • antibiotic 6643-x
CAS Number(s)
  • 82889-90-5
InChIKey LMNYTJVKEXWAEE-MXFUOJGSSA-N
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