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

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Properties Simple | Detailed

Formula C11H16N2O4S
IUPAC Name (2s,5s,6r)-3-(2-aminoethylsulfanyl)-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid
Molecular Mass 272.321 g·mol−1
Heat of Formation -538.5 ± 16.7 kJ·mol−1
Dipole Moment 2.24 ± 1.08 D
Volume 317.82 Å 3
Surface Area 281.87 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5s,6r)-3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid
  • (2s,5s,6r)-3-(2-aminoethylthio)-6-(1-hydroxyethyl)-7-keto-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid
  • (2s,5s,6r)-3-(2-aminoethylthio)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-3-ene-2-carboxylic acid, 3-((2-aminoethyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (2s-(2alpha,5alpha,6alpha(s*)))-
  • delta(1)-thienamycin
  • delta1-thienamycin
CAS Number(s)
  • 77171-32-5
InChIKey DZZINIRDDHWAGH-MTSNSDSCSA-N
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