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

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Properties Simple | Detailed

Formula C15H21N3O8S
IUPAC Name (6r,7s)-7-[[(5r)-5-amino-5-carboxy-pentanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 403.408 g·mol−1
Heat of Formation -1272.7 ± 16.7 kJ·mol−1
Dipole Moment 0.96 ± 1.08 D
Volume 444.66 Å 3
Surface Area 343.94 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-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-methylol-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]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-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)-3-(hydroxymethyl)-7-methoxy-8-oxo-, (6r-(6alpha,7alpha,7(r*)))-
  • sf 1623b
  • sf-1623b
CAS Number(s)
  • 58301-37-4
InChIKey NLRQZPPGJODQAH-BKQRNIBNSA-N
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