3-[5-(2-Benzyl-2H-Tetrazol-5-Yl)-3-Oxo-2,3-Dihydro-1,2-Oxazol-4-Yl]-L-Alanine

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Properties Simple | Detailed

Formula C14H14N6O4
IUPAC Name (2s)-2-amino-3-[5-(2-benzyl-3,4-diaza-2-azonia-1-azanidacyclopenta-2,4-dien-5-yl)-3-hydroxy-isoxazol-4-yl]propanoic acid
Molecular Mass 330.299 g·mol−1
Heat of Formation -10.2 ± 16.7 kJ·mol−1
Dipole Moment 7.01 ± 1.08 D
Volume 363.73 Å 3
Surface Area 299.05 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-3-[3-oxo-5-[2-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-1,2-oxazol-4-yl]propanoic acid
  • (2s)-2-amino-3-[3-oxo-5-[2-(phenylmethyl)-5-tetrazolyl]-4-isoxazolyl]propanoic acid
  • (2s)-2-amino-3-[3-oxo-5-[2-(phenylmethyl)tetrazol-5-yl]-1,2-oxazol-4-yl]propanoic acid
  • (2s)-2-amino-3-[3-oxo-5-[2-(phenylmethyl)tetrazol-5-yl]isoxazol-4-yl]propanoic acid
  • (2s)-2-amino-3-[5-[2-(benzyl)tetrazol-5-yl]-3-keto-isoxazol-4-yl]propionic acid
  • mp9
InChIKey ZNMNDDBPIVAUGG-JTQLQIEISA-N
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