(2S,5R,6R)-6-{[(4-Hydroxyphenoxy)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 C16H18N2O6S
IUPAC Name (2s,5r,6r)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 366.389 g·mol−1
Heat of Formation -795.4 ± 16.7 kJ·mol−1
Dipole Moment 5.76 ± 1.08 D
Volume 407.23 Å 3
Surface Area 361.43 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[2-(4-hydroxyphenoxy)ethanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(4-hydroxyphenoxy)-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-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-hydroxypenicillin v
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((4-hydroxyphenoxy)acetyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta))-
  • p-hydroxypenicillin v
CAS Number(s)
  • 20880-67-5
InChIKey DXLWRYXQESUXNE-MBNYWOFBSA-N
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