3-[(3S,5S)-7-Oxo-4-Oxa-1-Azabicyclo[3.2.0]Hept-3-Yl]-L-Alanine

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Properties Simple | Detailed

Formula C8H12N2O4
IUPAC Name (2s)-2-amino-3-[(3s,5s)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
Molecular Mass 200.192 g·mol−1
Heat of Formation -612.3 ± 16.7 kJ·mol−1
Dipole Moment 2.85 ± 1.08 D
Volume 228.95 Å 3
Surface Area 219.68 Å 2
HOMO Energy -10.06 ± 0.55 eV
LUMO Energy 0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-3-[(3s,5s)-7-keto-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propionic acid
  • (2s)-2-amino-3-[(3s,5s)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
  • 3-(7-oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl)alanine
  • 4-oxa-1-azabicyclo(3.2.0)heptane-3-propanoic acid, alpha-amino-7-oxo-, (3s-(3alpha(r*),5alpha))-
  • ro 22-5417
  • ro-22-5417
CAS Number(s)
  • 74758-63-7
InChIKey KCAIYJDHLVYANU-VPLCAKHXSA-N
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