(6R,7R)-7-{[(2R)-2-Amino-2-Phenylacetyl]Amino}-8-Oxo-3-{[(2H-1,2,3-Triazol-4-Ylmethyl)Sulfanyl]Methyl}-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H20N6O4S2
IUPAC Name (6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(2h-triazol-4-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 460.530 g·mol−1
Heat of Formation -117.8 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 509.46 Å 3
Surface Area 404.9 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-2-amino-1-oxo-2-phenylethyl]amino]-8-oxo-3-[(2h-triazol-4-ylmethylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-phenyl-acetyl]amino]-8-keto-3-[(2h-triazol-4-ylmethylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-phenyl-acetyl]amino]-8-oxo-3-(2h-triazol-4-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-phenyl-ethanoyl]amino]-8-oxo-3-(2h-1,2,3-triazol-4-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey YIRHZUDRWFEYJJ-HBUWYVDXSA-N
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