(R)-N-[(3,4-Dihydro-8-Hydroxy-3-Methyl-1-Oxo-1H-2-Benzopyran-7-Yl)Carboxyl]Phenylalanine

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Properties Simple | Detailed

Formula C20H19NO6
IUPAC Name (2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
Molecular Mass 369.368 g·mol−1
Heat of Formation -971.5 ± 16.7 kJ·mol−1
Dipole Moment 5.81 ± 1.08 D
Volume 424.89 Å 3
Surface Area 354.94 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r)-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid
  • (2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxo-isochroman-7-yl]carbonylamino]-3-phenyl-propanoic acid
  • (2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxoisochroman-7-carbonyl]amino]-3-phenylpropanoic acid
  • (2s)-2-[[[(3r)-8-hydroxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • alanine, n-((8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)-
  • l-phenylalanine, n-((3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1h-2-benzopyran-7-yl)carbonyl)-, (r)-
  • ochratoxin b
CAS Number(s)
  • 4825-86-9
InChIKey DAEYIVCTQUFNTM-ABAIWWIYSA-N
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