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

Systemtic Name: 2-[[(3S)-2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexanoic acid Openeye Name: 2-[[(3S)-2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid CAS Name: 2-[[[(3S)-2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]hexanoic acid IUPAC Name: 2-[[(3S)-2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Traditional Name: 2-[[(3S)-2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid Formula: C22H24N4O9S MolecularWeight: 520.51236

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N4O9S/c1-2-3-8-17(22(28)29)23-21(27)19-11-14-6-4-5-7-15(14)13-24(19)36(34,35)20-10-9-16(25(30)31)12-18(20)26(32)33/h4-7,9-10,12,17,19H,2-3,8,11,13H2,1H3,(H,23,27)(H,28,29)/t17?,19-/m0/s1