(2S)-3-(4-{2-[1,3-Benzoxazol-2-Yl(Methyl)Amino]Ethoxy}Phenyl)-2-Ethoxypropanoic Acid

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Formula C21H25N2O5
IUPAC Name (2s)-3-[4-[2-[6h-1,3-benzoxazol-3-ium-6-id-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxy-propanoic acid
Molecular Mass 385.434 g·mol−1
Heat of Formation -595.8 ± 16.7 kJ·mol−1
Dipole Moment 0.40 ± 1.08 D
Volume 461.6 Å 3
Surface Area 410.57 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 2.71 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-ethoxy-propanoic acid
  • (2s)-3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-ethoxy-propionic acid
  • (2s)-3-[4-[2-(1,3-benzoxazol-2-yl-methylamino)ethoxy]phenyl]-2-ethoxypropanoic acid
InChIKey FJENKDXEWRLENI-IBGZPJMESA-N
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