(6R,7S)-7-{[(5R)-5-Amino-5-Carboxypentanoyl]Amino}-7-Methoxy-8-Oxo-3-[(Sulfosulfanyl)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H21N3O10S3
IUPAC Name (6r,7s)-7-[[(5r)-5-amino-5-carboxy-pentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 499.536 g·mol−1
Heat of Formation -1564.3 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 525.12 Å 3
Surface Area 405.58 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.52 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-7-methoxy-8-oxo-3-[(sulfothio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-keto-hexanoyl]amino]-8-keto-7-methoxy-3-[(sulfothio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((5-amino-5-carboxy-1-oxopentyl)amino)-7-methoxy-8-oxo-3-((sulfothio)methyl)-, (6r-(6alpha,7alpha,7(r*)))-
  • sf 1623
  • sf-1623
CAS Number(s)
  • 56487-86-6
InChIKey GBKBBXIMFKWXGE-BKQRNIBNSA-N
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