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

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Properties Simple | Detailed

Formula C14H14ClNO6
IUPAC Name (2r)-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 -986.7 ± 16.7 kJ·mol−1
Dipole Moment 2.32 ± 1.08 D
Volume 362.14 Å 3
Surface Area 299.38 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(e)-4-keto-4-methoxy-but-2-enoyl]amino]propionic acid
  • (2r)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(e)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
  • (2r)-3-(3-chloro-4-hydroxyphenyl)-2-[[(e)-4-methoxy-1,4-dioxobut-2-enyl]amino]propanoic acid
  • (2r)-3-(3-chloro-4-hydroxyphenyl)-2-[[(e)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
InChIKey KCOKHEIACSQLBQ-ORAHPGNNSA-N
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