(2S)-2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)Amino]Ethyl}Phenoxy)-2-Methylbutanoic Acid

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Properties Simple | Detailed

Formula C27H36N2O4
IUPAC Name (2s)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methyl-butanoic acid
Molecular Mass 452.586 g·mol−1
Heat of Formation -607.9 ± 16.7 kJ·mol−1
Dipole Moment 1.95 ± 1.08 D
Volume 581.52 Å 3
Surface Area 459.52 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 2.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[4-[2-(1,3-benzoxazol-2-yl-heptyl-amino)ethyl]phenoxy]-2-methyl-butanoic acid
  • (2s)-2-[4-[2-(1,3-benzoxazol-2-yl-heptyl-amino)ethyl]phenoxy]-2-methyl-butyric acid
  • (2s)-2-[4-[2-(1,3-benzoxazol-2-yl-heptylamino)ethyl]phenoxy]-2-methylbutanoic acid
  • drh
InChIKey QPKIEBNVIOELIR-MHZLTWQESA-N
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