3-(4-bromophenyl)-2-[[(4-methylphenyl)sulfonyl-phenethyl-amino]methyl]-3-(phenethylamino)propanoic acid

Systemtic Name: 3-(4-bromophenyl)-2-[[(4-methylphenyl)sulfonyl-phenethyl-amino]methyl]-3-(phenethylamino)propanoic acid Openeye Name: 3-(4-bromophenyl)-3-(phenethylamino)-2-[[phenethyl(p-tolylsulfonyl)amino]methyl]propanoic acid CAS Name: 3-(4-bromophenyl)-2-[[(4-methylphenyl)sulfonyl-phenethylamino]methyl]-3-(phenethylamino)propanoic acid IUPAC Name: 3-(4-bromophenyl)-2-[[(4-methylphenyl)sulfonyl-phenethylamino]methyl]-3-(phenethylamino)propanoic acid Traditional Name: 3-(4-bromophenyl)-3-(phenethylamino)-2-[[phenethyl(tosyl)amino]methyl]propionic acid Formula: C33H35BrN2O4S MolecularWeight: 635.611

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=CC=C2)CC(C(C3=CC=C(C=C3)Br)NCCC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=CC=C2)CC(C(C3=CC=C(C=C3)Br)NCCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C33H35BrN2O4S/c1-25-12-18-30(19-13-25)41(39,40)36(23-21-27-10-6-3-7-11-27)24-31(33(37)38)32(28-14-16-29(34)17-15-28)35-22-20-26-8-4-2-5-9-26/h2-19,31-32,35H,20-24H2,1H3,(H,37,38)