3-[(1R,2R,6R)-5-Oxo-7-Oxabicyclo[4.1.0]Hept-2-Yl]-L-Alanine

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Properties Simple | Detailed

Formula C9H13NO4
IUPAC Name (2s)-2-amino-3-[(1r,2r,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
Molecular Mass 199.204 g·mol−1
Heat of Formation -610.8 ± 16.7 kJ·mol−1
Dipole Moment 3.58 ± 1.08 D
Volume 234.06 Å 3
Surface Area 218.47 Å 2
HOMO Energy -10.23 ± 0.55 eV
LUMO Energy 0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-3-[(1r,2r,6r)-5-keto-7-oxabicyclo[4.1.0]heptan-2-yl]propionic acid
  • (2s)-2-amino-3-[(1r,2r,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
  • 7-oxabicyclo(4.1.0)heptane-2-propanoic acid, alpha-amino-5-oxo-, (1r-(1alpha,2beta(s*),6alpha))-
  • 7-oxabicyclo[4.1.0]heptane-2-propanoic acid, .alpha.-amino-5-oxo-, (1r-(1.alpha.,2.alpha.(s*),6.alpha.))-
  • 7-oxabicyclo[4.1.0]heptane-2-propanoic acid, .alpha.-amino-5-oxo-, [1r-[1.alpha.,2.alpha.(s*),6.alpha.]]-
  • anticapsin
CAS Number(s)
  • 28978-07-6
InChIKey KHVZXXWDPSCGEK-ROHCDXGRSA-N
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