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

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Properties Simple | Detailed

Formula C20H27N5O6
IUPAC Name (2s)-2-(butoxycarbonylamino)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoic acid
Molecular Mass 433.458 g·mol−1
Heat of Formation -840.7 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 529.02 Å 3
Surface Area 422.14 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-(butoxycarbonylamino)-3-[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoic acid
  • (2s)-2-(butoxycarbonylamino)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
  • (2s)-2-(butoxycarbonylamino)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoic acid
  • (2s)-2-[(butoxy-oxomethyl)amino]-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]-1-oxoethyl]amino]propanoic acid
  • (2s)-3-[[2-[(5r)-3-(4-amidinophenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propionic acid
CAS Number(s)
  • 170902-52-0
InChIKey SRRJCHGGTPFZSS-ZBFHGGJFSA-N
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