(2S,3S,5R,6R)-6-{[(5S)-5-Amino-5-Carboxypentanoyl]Amino}-3-(Hydroxymethyl)-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C13H19N3O7S
IUPAC Name (2s,3s,5r,6r)-6-[[(5s)-5-amino-5-carboxy-pentanoyl]amino]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 361.371 g·mol−1
Heat of Formation -1168.4 ± 16.7 kJ·mol−1
Dipole Moment 4.34 ± 1.08 D
Volume 400.07 Å 3
Surface Area 359.94 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,5r,6r)-6-[[(5s)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,3s,5r,6r)-6-[[(5s)-5-amino-6-hydroxy-6-keto-hexanoyl]amino]-7-keto-3-methylol-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,3s,5r,6r)-6-[[(5s)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,3s,5r,6r)-6-[[(5s)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 6-(5-amino-5-carboxy-pentanoylamino)-3-hydroxymethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
  • alpha-hydroxymethyl-beta-demethyl-isopenicillin n
InChIKey ONQGMOJLKCORAC-DANLAGSESA-N
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