N-({6-[(4-Acetyl-2-Ethyl-5-Hydroxyphenoxy)Methyl]-2-Pyridinyl}Carbonyl)-N-Ethyl-β-Alanine

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Properties Simple | Detailed

Formula C22H26N2O6
IUPAC Name 3-[[6-[(4-acetyl-2-ethyl-5-hydroxy-phenoxy)methyl]pyridine-2-carbonyl]-ethyl-amino]propanoic acid
Molecular Mass 414.452 g·mol−1
Heat of Formation -972.4 ± 16.7 kJ·mol−1
Dipole Moment 5.98 ± 1.08 D
Volume 490.55 Å 3
Surface Area 390.96 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[6-[(4-acetyl-2-ethyl-5-hydroxy-phenoxy)methyl]pyridine-2-carbonyl]-ethyl-amino]propionic acid
  • 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid
  • 3-[[6-[(4-ethanoyl-2-ethyl-5-hydroxy-phenoxy)methyl]pyridin-2-yl]carbonyl-ethyl-amino]propanoic acid
  • 3-[[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]-2-pyridyl]-oxomethyl]-ethylamino]propanoic acid
  • beta-alanine, n-((6-((4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl)-2-pyridinyl)carbonyl)-n-ethyl-
  • sm 15178
  • sm-15178
CAS Number(s)
  • 146461-98-5
InChIKey AQFYLVCUNGCYNH-UHFFFAOYSA-N
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