2-[[3-methoxy-2-(phenylmethylsulfanyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid

Systemtic Name: 2-[[3-methoxy-2-(phenylmethylsulfanyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid Openeye Name: 2-[(2-benzylsulfanyl-3-methoxy-phenyl)methyl]-2-isobutyl-propanedioic acid CAS Name: 2-[[3-methoxy-2-(phenylmethylthio)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid IUPAC Name: 2-[(2-benzylsulfanyl-3-methoxyphenyl)methyl]-2-(2-methylpropyl)propanedioic acid Traditional Name: 2-[2-(benzylthio)-3-methoxy-benzyl]-2-isobutyl-malonic acid Formula: C22H26O5S MolecularWeight: 402.50384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CC1=C(C(=CC=C1)OC)SCC2=CC=CC=C2)(C(=O)O)C(=O)O

Isomeric SMILES

CC(C)CC(CC1=C(C(=CC=C1)OC)SCC2=CC=CC=C2)(C(=O)O)C(=O)O

InChI

InChI=1S/C22H26O5S/c1-15(2)12-22(20(23)24,21(25)26)13-17-10-7-11-18(27-3)19(17)28-14-16-8-5-4-6-9-16/h4-11,15H,12-14H2,1-3H3,(H,23,24)(H,25,26)