Firategrast

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Properties Simple | Detailed

Formula C27H27F2NO6
IUPAC Name (2s)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxy-phenyl]phenyl]propanoic acid
Molecular Mass 499.503 g·mol−1
Heat of Formation -1192.9 ± 16.7 kJ·mol−1
Dipole Moment 5.49 ± 1.08 D
Volume 576.95 Å 3
Surface Area 466.13 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy 2.05 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxy-phenyl]phenyl]propanoic acid
  • (2s)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxy-phenyl]phenyl]propionic acid
  • (2s)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
  • (2s)-2-[(2,6-difluorophenyl)carbonylamino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxy-phenyl]phenyl]propanoic acid
  • (2s)-2-[[(2,6-difluorophenyl)-oxomethyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
  • d06590
  • firategrast (usan)
CAS Number(s)
  • 402567-16-2
InChIKey YLFZHHDVRSYTKT-NRFANRHFSA-N
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