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

Systemtic Name: 2-[[(3S)-2-(phenylmethyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexanoic acid Openeye Name: 2-[[(3S)-2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid CAS Name: 2-[[oxo-[(3S)-2-(phenylmethyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]hexanoic acid IUPAC Name: 2-[[(3S)-2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Traditional Name: 2-[[(3S)-2-benzylsulfonyl-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)CC3=CC=CC=C3

Isomeric SMILES

CCCCC(C(=O)O)NC(=O)[C@@H]1CC2=CC=CC=C2CN1S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C23H28N2O5S/c1-2-3-13-20(23(27)28)24-22(26)21-14-18-11-7-8-12-19(18)15-25(21)31(29,30)16-17-9-5-4-6-10-17/h4-12,20-21H,2-3,13-16H2,1H3,(H,24,26)(H,27,28)/t20?,21-/m0/s1