N-{[(5R)-3-(4-Carbamimidoylphenyl)-4,5-Dihydro-1,2-Oxazol-5-Yl]Acetyl}-β-Alanine

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Properties Simple | Detailed

Formula C15H18N4O4
IUPAC Name 3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoic acid
Molecular Mass 318.328 g·mol−1
Heat of Formation -429.6 ± 16.7 kJ·mol−1
Dipole Moment 6.40 ± 1.08 D
Volume 372.77 Å 3
Surface Area 341.81 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoic acid
  • 3-[[2-[(5r)-3-(4-amidinophenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propionic acid
  • 3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]-1-oxoethyl]amino]propanoic acid
  • 3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoic acid
InChIKey NENLGQJHPDXGES-LLVKDONJSA-N
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