N-{[(3R)-5-Chloro-8-Hydroxy-3-(Hydroxymethyl)-1-Oxo-3,4-Dihydro-1H-Isochromen-7-Yl]Carbonyl}-L-Phenylalanine

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Properties Simple | Detailed

Formula C20H18ClNO7
IUPAC Name (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
Molecular Mass 419.812 g·mol−1
Heat of Formation -1163.8 ± 16.7 kJ·mol−1
Dipole Moment 3.37 ± 1.08 D
Volume 450.0 Å 3
Surface Area 377.22 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -1.88 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-1-keto-3-methylol-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-isochroman-7-yl]carbonylamino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxoisochroman-7-carbonyl]amino]-3-phenylpropanoic acid
  • (2s)-2-[[[(3r)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • 10-hydroxyochratoxin a
  • l-phenylalanine, n-((5-chloro-3,4-dihydro-8-hydroxy-3-(hydroxymethyl)-1-oxo-1h-2-benzopyran-7-yl)carbonyl)-, (r)-
CAS Number(s)
  • 85911-04-2
InChIKey GHTAWZGQTQGHOQ-ABAIWWIYSA-N
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Elements H C N O Cl