(2E,4Z,6E,8R)-8-[(N-Acetyl-L-Phenylalanyl)Oxy]-8-[(2S)-2-Methyl-2-Oxiranyl]-2,4,6-Octatrienoic Acid

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Properties Simple | Detailed

Formula C22H25NO6
IUPAC Name (2e,4z,6e,8r)-8-[(2s)-2-acetamido-3-phenyl-propanoyl]oxy-8-[(2s)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid
Molecular Mass 399.437 g·mol−1
Heat of Formation -796.5 ± 16.7 kJ·mol−1
Dipole Moment 3.80 ± 1.08 D
Volume 500.47 Å 3
Surface Area 380.55 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (2e,4z,6e,8r)-8-[(2s)-2-acetamido-1-oxo-3-phenylpropoxy]-8-[(2s)-2-methyl-2-oxiranyl]octa-2,4,6-trienoic acid
  • (2e,4z,6e,8r)-8-[(2s)-2-acetamido-3-phenyl-propanoyl]oxy-8-[(2s)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid
  • (2e,4z,6e,8r)-8-[(2s)-2-acetamido-3-phenylpropanoyl]oxy-8-[(2s)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid
  • ak-toxin ii
  • l-phenylalanine, n-acetyl-, 7-carboxy-1-(2-methyloxiranyl)-2,4,6-heptatrienyl ester, (2s-(2r*(1s*,2e,4z,6e)))-
CAS Number(s)
  • 85146-10-7
InChIKey UKDOGRQIIQQZBO-ARSRSNJNSA-N
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