sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthen-9-ylcarbonylamino)hexanoate

Systemtic Name: sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthen-9-ylcarbonylamino)hexanoate Openeye Name: sodium (2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate CAS Name: sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[oxo(9H-xanthen-9-yl)methyl]amino]hexanoate IUPAC Name: sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate Traditional Name: sodium (2S)-2-[isobutyl(tosyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate Formula: C31H35N2NaO6S MolecularWeight: 586.67417

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)C(=O)[O-].[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)C(=O)[O-].[Na+]

InChI

InChI=1S/C31H36N2O6S.Na/c1-21(2)20-33(40(37,38)23-17-15-22(3)16-18-23)26(31(35)36)12-8-9-19-32-30(34)29-24-10-4-6-13-27(24)39-28-14-7-5-11-25(28)29;/h4-7,10-11,13-18,21,26,29H,8-9,12,19-20H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1/t26-;/m0./s1