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

Systemtic Name: 2-[[2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]pentanoic acid Openeye Name: 2-[[2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoic acid CAS Name: 2-[[[2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]pentanoic acid IUPAC Name: 2-[[2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoic acid Traditional Name: 2-[[2-(2,4-dinitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]valeric acid Formula: C21H22N4O9S MolecularWeight: 506.48578

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(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

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

InChI

InChI=1S/C21H22N4O9S/c1-2-5-16(21(27)28)22-20(26)18-10-13-6-3-4-7-14(13)12-23(18)35(33,34)19-9-8-15(24(29)30)11-17(19)25(31)32/h3-4,6-9,11,16,18H,2,5,10,12H2,1H3,(H,22,26)(H,27,28)