3-Chloro-N-[(2E)-4-Methoxy-4-Oxo-2-Butenoyl]-L-Tyrosine

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Properties Simple | Detailed

Formula C14H14ClNO6
IUPAC Name (2s)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(e)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
Molecular Mass 327.717 g·mol−1
Heat of Formation -977.1 ± 16.7 kJ·mol−1
Dipole Moment 1.71 ± 1.08 D
Volume 365.73 Å 3
Surface Area 325.94 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 2.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(e)-4-keto-4-methoxy-but-2-enoyl]amino]propionic acid
  • (2s)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(e)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
  • (2s)-3-(3-chloro-4-hydroxyphenyl)-2-[[(e)-4-methoxy-1,4-dioxobut-2-enyl]amino]propanoic acid
  • (2s)-3-(3-chloro-4-hydroxyphenyl)-2-[[(e)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
InChIKey KCOKHEIACSQLBQ-YEZKRMTDSA-N
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