(5R,6R)-3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-β-Alanyl}Amino)Ethyl]Sulfanyl}-6-Ethyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H31N3O7S
IUPAC Name (5r,6r)-3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 457.541 g·mol−1
Heat of Formation -1260.8 ± 16.7 kJ·mol−1
Dipole Moment 9.85 ± 1.08 D
Volume 555.81 Å 3
Surface Area 402.5 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-6-ethyl-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[2-[[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)thio)-6-ethyl-7-oxo-, (5r-(3(r*),5-alpha,6-alpha))-
  • antibiotic oa 6129a
  • oa 6129a
  • oa-6129a
CAS Number(s)
  • 82475-11-4
InChIKey AWQOXZYWBFPMRH-HSMVNMDESA-N
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