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

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Properties Simple | Detailed

Formula C10H14N2O4S
IUPAC Name (5r,6s)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 258.294 g·mol−1
Heat of Formation -508.5 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 294.17 Å 3
Surface Area 266.56 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 2.15 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-3-(2-aminoethylthio)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-3-(2-aminoethylthio)-7-keto-6-methylol-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-aminoethyl)thio)-6-(hydroxymethyl)-7-oxo-, (5r-cis)-
CAS Number(s)
  • 77550-86-8
InChIKey CORBMZCTOZNVHZ-PHDIDXHHSA-N
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