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

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Properties Simple | Detailed

Formula C21H29N5O6
IUPAC Name methyl (2s)-2-(butoxycarbonylamino)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoate
Molecular Mass 447.485 g·mol−1
Heat of Formation -820.9 ± 16.7 kJ·mol−1
Dipole Moment 5.65 ± 1.08 D
Volume 548.5 Å 3
Surface Area 439.21 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(butoxy-oxomethyl)amino]-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]-1-oxoethyl]amino]propanoic acid methyl ester
  • (2s)-3-[[2-[(5r)-3-(4-amidinophenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propionic acid methyl ester
  • dmp754
  • l-alanine, 3-((((5r)-3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-n-(butoxycarbonyl)-, methyl ester
  • l-alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-n-(butoxycarbonyl)-, methyl ester, (r)-
  • methyl (2s)-2-(butoxycarbonylamino)-3-[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoate
  • methyl (2s)-2-(butoxycarbonylamino)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
  • methyl (2s)-2-(butoxycarbonylamino)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoate
  • roxifiban
CAS Number(s)
  • 170902-47-3
InChIKey IRAXRQFCCSHQDX-WBVHZDCISA-N
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