3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoic acid

Systemtic Name: 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoic acid Openeye Name: 3-[4-[(1-methyl-3-methylsulfanyl-propyl)carbamoyl]-3-(o-tolyl)phenyl]propanoic acid CAS Name: 3-[3-(2-methylphenyl)-4-[[4-(methylthio)butan-2-ylamino]-oxomethyl]phenyl]propanoic acid IUPAC Name: 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoic acid Traditional Name: 3-[4-[[1-methyl-3-(methylthio)propyl]carbamoyl]-3-(o-tolyl)phenyl]propionic acid Formula: C22H27NO3S MolecularWeight: 385.51968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CCC(=O)O)C(=O)NC(C)CCSC

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CCC(=O)O)C(=O)NC(C)CCSC

InChI

InChI=1S/C22H27NO3S/c1-15-6-4-5-7-18(15)20-14-17(9-11-21(24)25)8-10-19(20)22(26)23-16(2)12-13-27-3/h4-8,10,14,16H,9,11-13H2,1-3H3,(H,23,26)(H,24,25)