4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]Amino}Butanoic Acid

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Properties Simple | Detailed

Formula C13H15NO5
IUPAC Name 4-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoic acid
Molecular Mass 265.262 g·mol−1
Heat of Formation -816.4 ± 16.7 kJ·mol−1
Dipole Moment 2.82 ± 1.08 D
Volume 311.12 Å 3
Surface Area 300.6 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]butanoic acid
  • 4-[[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]butanoic acid
  • 4-[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]amino]butyric acid
  • 4-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoic acid
  • 4-[[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]butanoic acid
  • 4-[[3-(3,4-dihydroxyphenyl)acryloyl]amino]butyric acid
  • butanoic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)amino)-
  • n-caffeoyl-4-aminobutyric acid
  • n-caffeoyl-gaba
CAS Number(s)
  • 110882-10-5
InChIKey RYLVNNKAVDBBNU-GQCTYLIASA-N
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