3-[(4-cyanophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)-3-(phenylcarbonylsulfanyl)propanoic acid

Systemtic Name: 3-[(4-cyanophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)-3-(phenylcarbonylsulfanyl)propanoic acid Openeye Name: 3-benzoylsulfanyl-3-[(4-cyanophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)propanoic acid CAS Name: 3-(benzoylthio)-3-[(4-cyanophenyl)methylthio]-2-[(2-methyl-1-oxopropyl)amino]propanoic acid IUPAC Name: 3-benzoylsulfanyl-3-[(4-cyanophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)propanoic acid Traditional Name: 3-(benzoylthio)-3-[(4-cyanobenzyl)thio]-2-(isobutyrylamino)propionic acid Formula: C22H22N2O4S2 MolecularWeight: 442.55108

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC(C(SCC1=CC=C(C=C1)C#N)SC(=O)C2=CC=CC=C2)C(=O)O

Isomeric SMILES

CC(C)C(=O)NC(C(SCC1=CC=C(C=C1)C#N)SC(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C22H22N2O4S2/c1-14(2)19(25)24-18(20(26)27)22(30-21(28)17-6-4-3-5-7-17)29-13-16-10-8-15(12-23)9-11-16/h3-11,14,18,22H,13H2,1-2H3,(H,24,25)(H,26,27)