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

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Properties Simple | Detailed

Formula C16H18ClNO6
IUPAC Name (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-methyl-butanoic acid
Molecular Mass 355.770 g·mol−1
Heat of Formation -1151.1 ± 16.7 kJ·mol−1
Dipole Moment 5.69 ± 1.08 D
Volume 388.06 Å 3
Surface Area 339.31 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-methyl-butyric acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-methyl-butanoic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman-7-yl]carbonylamino]-3-methyl-butanoic acid
  • (2s)-2-[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carbonyl]amino]-3-methylbutanoic acid
  • (2s)-2-[[[(3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-methylbutanoic acid
  • n-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)valine
  • valine, n-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-
  • valyl-ochratoxin a
CAS Number(s)
  • 56222-78-7
InChIKey ANSGZDZCHNYETO-KRTXAFLBSA-N
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Elements H C N O Cl