2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 4-methylsulfanyl-2-[[2-(o-tolyl)-4-[(3-pyridylamino)methyl]benzoyl]amino]butanoic acid CAS Name: 2-[[[2-(2-methylphenyl)-4-[(3-pyridinylamino)methyl]phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 4-(methylthio)-2-[[2-(o-tolyl)-4-[(3-pyridylamino)methyl]benzoyl]amino]butyric acid Formula: C25H27N3O3S MolecularWeight: 449.56518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CNC3=CN=CC=C3)C(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CNC3=CN=CC=C3)C(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C25H27N3O3S/c1-17-6-3-4-8-20(17)22-14-18(15-27-19-7-5-12-26-16-19)9-10-21(22)24(29)28-23(25(30)31)11-13-32-2/h3-10,12,14,16,23,27H,11,13,15H2,1-2H3,(H,28,29)(H,30,31)