2-[[(3S)-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexanoic acid

Systemtic Name: 2-[[(3S)-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexanoic acid Openeye Name: 2-[[(3S)-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid CAS Name: 2-[[[(3S)-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]hexanoic acid IUPAC Name: 2-[[(3S)-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Traditional Name: 2-[[(3S)-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=CC(=C3)C

Isomeric SMILES

CCCCC(C(=O)O)NC(=O)[C@@H]1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=CC(=C3)C

InChI

InChI=1S/C23H28N2O5S/c1-3-4-12-20(23(27)28)24-22(26)21-14-17-9-5-6-10-18(17)15-25(21)31(29,30)19-11-7-8-16(2)13-19/h5-11,13,20-21H,3-4,12,14-15H2,1-2H3,(H,24,26)(H,27,28)/t20?,21-/m0/s1