3-[(3-methylphenyl)methylsulfanyl]-2-(2-methylpropanoylamino)-3-(phenylcarbonylsulfanyl)propanoic acid

Systemtic Name: 3-[(3-methylphenyl)methylsulfanyl]-2-(2-methylpropanoylamino)-3-(phenylcarbonylsulfanyl)propanoic acid Openeye Name: 3-benzoylsulfanyl-2-(2-methylpropanoylamino)-3-(m-tolylmethylsulfanyl)propanoic acid CAS Name: 3-(benzoylthio)-2-[(2-methyl-1-oxopropyl)amino]-3-[(3-methylphenyl)methylthio]propanoic acid IUPAC Name: 3-benzoylsulfanyl-3-[(3-methylphenyl)methylsulfanyl]-2-(2-methylpropanoylamino)propanoic acid Traditional Name: 3-(benzoylthio)-2-(isobutyrylamino)-3-[(3-methylbenzyl)thio]propionic acid Formula: C22H25NO4S2 MolecularWeight: 431.5682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC(C(C(=O)O)NC(=O)C(C)C)SC(=O)C2=CC=CC=C2

Isomeric SMILES

CC1=CC(=CC=C1)CSC(C(C(=O)O)NC(=O)C(C)C)SC(=O)C2=CC=CC=C2

InChI

InChI=1S/C22H25NO4S2/c1-14(2)19(24)23-18(20(25)26)22(28-13-16-9-7-8-15(3)12-16)29-21(27)17-10-5-4-6-11-17/h4-12,14,18,22H,13H2,1-3H3,(H,23,24)(H,25,26)