3-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-[(3-methyl-1-phenyl-butyl)carbamoyl]phenyl]propanoic acid

Systemtic Name: 3-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-[(3-methyl-1-phenyl-butyl)carbamoyl]phenyl]propanoic acid Openeye Name: 3-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-[(3-methyl-1-phenyl-butyl)carbamoyl]phenyl]propanoic acid CAS Name: 3-[4-[[(1-methyl-2-imidazolyl)thio]methyl]-2-[[(3-methyl-1-phenylbutyl)amino]-oxomethyl]phenyl]propanoic acid IUPAC Name: 3-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid Traditional Name: 3-[4-[[(1-methylimidazol-2-yl)thio]methyl]-2-[(3-methyl-1-phenyl-butyl)carbamoyl]phenyl]propionic acid Formula: C26H31N3O3S MolecularWeight: 465.60764

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1=CC=CC=C1)NC(=O)C2=C(C=CC(=C2)CSC3=NC=CN3C)CCC(=O)O

Isomeric SMILES

CC(C)CC(C1=CC=CC=C1)NC(=O)C2=C(C=CC(=C2)CSC3=NC=CN3C)CCC(=O)O

InChI

InChI=1S/C26H31N3O3S/c1-18(2)15-23(21-7-5-4-6-8-21)28-25(32)22-16-19(9-10-20(22)11-12-24(30)31)17-33-26-27-13-14-29(26)3/h4-10,13-14,16,18,23H,11-12,15,17H2,1-3H3,(H,28,32)(H,30,31)