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

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Properties Simple | Detailed

Formula C20H18ClNO6
IUPAC Name (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
Molecular Mass 403.813 g·mol−1
Heat of Formation -1004.1 ± 16.7 kJ·mol−1
Dipole Moment 5.12 ± 1.08 D
Volume 445.63 Å 3
Surface Area 369.51 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy -1.44 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman-7-yl]carbonylamino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carbonyl]amino]-3-phenylpropanoic acid
  • (2s)-2-[[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • acon0_000200
  • acon1_001268
  • bio1_000298
  • bio1_000787
  • bio1_001276
  • cbiol_002012
  • megxm0_000357
  • n-[(3r)-(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-l-phenylalanine
  • ochratoxin a
  • ochratoxin a aspergillus ochraceus (aspergillus oryzae)
  • ochratoxin a solution
  • ochratoxin a−bsa conjugate aspergillus ochraceus
  • smp2_000132
CAS Number(s)
  • 303-47-9
InChIKey RWQKHEORZBHNRI-BMIGLBTASA-N
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