methyl (2S)-2-[but-2-ynyl-(2,4-dinitrophenyl)sulfonyl-amino]-3-(1H-indol-3-yl)propanoate

Systemtic Name: methyl (2S)-2-[but-2-ynyl-(2,4-dinitrophenyl)sulfonyl-amino]-3-(1H-indol-3-yl)propanoate Openeye Name: methyl (2S)-2-[but-2-ynyl-(2,4-dinitrophenyl)sulfonyl-amino]-3-(1H-indol-3-yl)propanoate CAS Name: (2S)-2-[but-2-ynyl-(2,4-dinitrophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[but-2-ynyl-(2,4-dinitrophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate Traditional Name: (2S)-2-[but-2-ynyl-(2,4-dinitrophenyl)sulfonyl-amino]-3-(1H-indol-3-yl)propionic acid methyl ester Formula: C22H20N4O8S MolecularWeight: 500.4812

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN(C(CC1=CNC2=CC=CC=C21)C(=O)OC)S(=O)(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC#CCN([C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC)S(=O)(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H20N4O8S/c1-3-4-11-24(35(32,33)21-10-9-16(25(28)29)13-19(21)26(30)31)20(22(27)34-2)12-15-14-23-18-8-6-5-7-17(15)18/h5-10,13-14,20,23H,11-12H2,1-2H3/t20-/m0/s1