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

Systemtic Name: 2-[[(3S)-2-(3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexanoic acid Openeye Name: 2-[[(3S)-2-(3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid CAS Name: 2-[[[(3S)-2-(3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]hexanoic acid IUPAC Name: 2-[[(3S)-2-(3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Traditional Name: 2-[[(3S)-2-(3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Formula: C22H25N3O7S MolecularWeight: 475.5148

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O7S/c1-2-3-11-19(22(27)28)23-21(26)20-12-15-7-4-5-8-16(15)14-24(20)33(31,32)18-10-6-9-17(13-18)25(29)30/h4-10,13,19-20H,2-3,11-12,14H2,1H3,(H,23,26)(H,27,28)/t19?,20-/m0/s1