(2S)-2-[3-({[2-Fluoro-4-(Trifluoromethyl)Benzoyl]Amino}Methyl)-4-Methoxybenzyl]Butanoic Acid

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Properties Simple | Detailed

Formula C21H21F4NO4
IUPAC Name (2s)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxy-phenyl]methyl]butanoic acid
Molecular Mass 427.389 g·mol−1
Heat of Formation -1484.5 ± 16.7 kJ·mol−1
Dipole Moment 4.13 ± 1.08 D
Volume 481.65 Å 3
Surface Area 418.89 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 1.76 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxy-benzyl]butyric acid
  • (2s)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxy-phenyl]methyl]butanoic acid
  • (2s)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid
  • (2s)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)phenyl]carbonylamino]methyl]-4-methoxy-phenyl]methyl]butanoic acid
  • (2s)-2-[[3-[[[[2-fluoro-4-(trifluoromethyl)phenyl]-oxomethyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid
InChIKey BDLLIPYDNFENMY-ZDUSSCGKSA-N
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