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

Systemtic Name: 2-[[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexanoic acid Openeye Name: 2-[[(3S)-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid CAS Name: 2-[[oxo-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]hexanoic acid IUPAC Name: 2-[[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Traditional Name: 2-[[(3S)-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Formula: C20H24N2O5S2 MolecularWeight: 436.54496

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=CS3

Isomeric SMILES

CCCCC(C(=O)O)NC(=O)[C@@H]1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=CS3

InChI

InChI=1S/C20H24N2O5S2/c1-2-3-9-16(20(24)25)21-19(23)17-12-14-7-4-5-8-15(14)13-22(17)29(26,27)18-10-6-11-28-18/h4-8,10-11,16-17H,2-3,9,12-13H2,1H3,(H,21,23)(H,24,25)/t16?,17-/m0/s1