sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylsulfanylethanoylamino)hexanoate

Systemtic Name: sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylsulfanylethanoylamino)hexanoate Openeye Name: sodium (2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoate CAS Name: sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[1-oxo-2-(phenylthio)ethyl]amino]hexanoate IUPAC Name: sodium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoate Traditional Name: sodium (2S)-2-[isobutyl(tosyl)amino]-6-[[2-(phenylthio)acetyl]amino]hexanoate Formula: C25H33N2NaO5S2 MolecularWeight: 528.65969

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)CSC2=CC=CC=C2)C(=O)[O-].[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CSC2=CC=CC=C2)C(=O)[O-].[Na+]

InChI

InChI=1S/C25H34N2O5S2.Na/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(25(29)30)11-7-8-16-26-24(28)18-33-21-9-5-4-6-10-21;/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,28)(H,29,30);/q;+1/p-1/t23-;/m0./s1