N-{[(3R,4R)-5-Chloro-4,8-Dihydroxy-3-Methyl-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,4r)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
Molecular Mass 419.812 g·mol−1
Heat of Formation -1129.6 ± 16.7 kJ·mol−1
Dipole Moment 7.59 ± 1.08 D
Volume 452.29 Å 3
Surface Area 362.73 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy -1.58 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r,4r)-5-chloro-4,8-dihydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid
  • (2s)-2-[[(3r,4r)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r,4r)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-isochroman-7-yl]carbonylamino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r,4r)-5-chloro-4,8-dihydroxy-3-methyl-1-oxoisochroman-7-carbonyl]amino]-3-phenylpropanoic acid
  • (2s)-2-[[[(3r,4r)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • (4r)-4-hydroxyochratoxin a
  • 4-hydroxyochratoxin a
  • n-(((3r,4r)-5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1h-2-benzopyran-7-yl)carbonyl)-l-phenylalanine
  • phenylalanine, n-((5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1h-2-benzopyran-7-yl)carbonyl)-, (3r-cis)-
CAS Number(s)
  • 35299-87-7
InChIKey BCZIFDALJWPHTK-YYFNMXAFSA-N
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Elements H C N O Cl