(2E)-2-{[(2S)-2-{[(2Z)-2-Acetamido-3-(4-Hydroxyphenyl)-2-Propenoyl]Amino}-3-(4-Hydroxyphenyl)Propyl]Amino}-3-(3,4-Dihydroxyphenyl)Acrylic Acid

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Properties Simple | Detailed

Formula C29H29N3O8
IUPAC Name (e)-2-[[(2s)-2-[[(z)-2-acetamido-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Molecular Mass 547.556 g·mol−1
Heat of Formation -1076.4 ± 16.7 kJ·mol−1
Dipole Moment 9.14 ± 1.08 D
Volume 652.48 Å 3
Surface Area 539.39 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-2-[[(2s)-2-[[(z)-2-acetamido-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
  • (e)-2-[[(2s)-2-[[(z)-2-acetamido-3-(4-hydroxyphenyl)acryloyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)acrylic acid
  • (e)-2-[[(2s)-2-[[(z)-2-acetamido-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
  • k-13 (ace inhib)
  • l-tyrosine, n-acetyl-l-tyrosyl-l-tyrosyl-3-hydroxy-, cyclic (1-3(sup 3))-ether
CAS Number(s)
  • 108890-90-0
InChIKey HYTQWQKWYAFIQQ-BHXOFZDCSA-N
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