N-(4-Chloro-3-Methoxy-1-Oxo-1H-Isochromen-7-Yl)-Nalpha-[(4-Methylphenyl)Sulfonyl]-L-Phenylalaninamide

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Properties Simple | Detailed

Formula C24H25ClN2O6S
IUPAC Name 2-(chloromethyl)-5-[[(2s)-3-phenyl-2-(p-tolylsulfonylamino)propanoyl]amino]benzoate hydrate
Molecular Mass 504.983 g·mol−1
Heat of Formation -749.5 ± 16.7 kJ·mol−1
Dipole Moment 2.10 ± 1.08 D
Volume 579.21 Å 3
Surface Area 440.99 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-n-(4-chloro-1-keto-3-methoxy-isochromen-7-yl)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propionamide
  • (2s)-n-(4-chloro-3-methoxy-1-oxo-7-isochromenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
  • (2s)-n-(4-chloro-3-methoxy-1-oxo-isochromen-7-yl)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanamide
  • (2s)-n-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
  • 7-((n-tosylphenylalanyl)amino)-4-chloro-3-methoxyisocoumarin
CAS Number(s)
  • 99033-29-1
InChIKey BBTYOKUUVRVXQH-QFIPXVFZSA-N
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