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

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Properties Simple | Detailed

Formula C22H22ClNO6
IUPAC Name ethyl (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoate
Molecular Mass 431.866 g·mol−1
Heat of Formation -1016.3 ± 16.7 kJ·mol−1
Dipole Moment 5.30 ± 1.08 D
Volume 493.21 Å 3
Surface Area 400.07 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy -1.35 ± 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 ethyl ester
  • (2s)-2-[[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid ethyl ester
  • ethyl (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoate
  • ethyl (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carbonyl]amino]-3-phenylpropanoate
  • ochratoxin a ethyl ester
  • ochratoxin c
CAS Number(s)
  • 18496-58-7
  • 4865-85-4
InChIKey BPZZWRPHVVDAPT-PXAZEXFGSA-N
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Elements H C N O Cl