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

Molecule SVG Image

Properties Simple | Detailed

Formula C22H22ClNO6
IUPAC Name methyl (2s)-2-[[(3r)-5-chloro-8-methoxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoate
Molecular Mass 431.866 g·mol−1
Heat of Formation -918.2 ± 16.7 kJ·mol−1
Dipole Moment 4.41 ± 1.08 D
Volume 483.34 Å 3
Surface Area 398.77 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r)-5-chloro-1-keto-8-methoxy-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid methyl ester
  • (2s)-2-[[[(3r)-5-chloro-8-methoxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester
  • l-phenylalanine, n-((5-chloro-3,4-dihydro-8-methoxy-3-methyl-1-oxo-1h-2-benzopyran-7-yl)carbonyl)-, methyl ester, (r)-
  • methyl (2s)-2-[[(3r)-5-chloro-8-methoxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoate
  • methyl (2s)-2-[[(3r)-5-chloro-8-methoxy-3-methyl-1-oxo-isochroman-7-yl]carbonylamino]-3-phenyl-propanoate
  • methyl (2s)-2-[[(3r)-5-chloro-8-methoxy-3-methyl-1-oxoisochroman-7-carbonyl]amino]-3-phenylpropanoate
  • oa-me2
  • ochratoxin a-o-methyl, methyl ester
CAS Number(s)
  • 4825-87-0
InChIKey RCTSSFFIVYPOQC-PXAZEXFGSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O Cl