6-[[(Hydroxyphenyl)Acetyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H18N2O5S
IUPAC Name (2s,5r,6r)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 350.390 g·mol−1
Heat of Formation -733.2 ± 16.7 kJ·mol−1
Dipole Moment 6.42 ± 1.08 D
Volume 403.28 Å 3
Surface Area 323.29 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[2-(4-hydroxyphenyl)ethanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(2-(p-hydroxyphenyl)acetamido)-7-oxo-
  • p-hydroxybenzylpenicillin
  • penicillin iii
  • penicillin x
CAS Number(s)
  • 525-91-7
InChIKey AZCVBVRUYHKWHU-MBNYWOFBSA-N
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