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

Systemtic Name: 3-[(4-bromophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)-3-(phenylcarbonylsulfanyl)propanoic acid Openeye Name: 3-benzoylsulfanyl-3-[(4-bromophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)propanoic acid CAS Name: 3-(benzoylthio)-3-[(4-bromophenyl)methylthio]-2-[(2-methyl-1-oxopropyl)amino]propanoic acid IUPAC Name: 3-benzoylsulfanyl-3-[(4-bromophenyl)methylsulfanyl]-2-(2-methylpropanoylamino)propanoic acid Traditional Name: 3-(benzoylthio)-3-[(4-bromobenzyl)thio]-2-(isobutyrylamino)propionic acid Formula: C21H22BrNO4S2 MolecularWeight: 496.43768

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC(C(SCC1=CC=C(C=C1)Br)SC(=O)C2=CC=CC=C2)C(=O)O

Isomeric SMILES

CC(C)C(=O)NC(C(SCC1=CC=C(C=C1)Br)SC(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C21H22BrNO4S2/c1-13(2)18(24)23-17(19(25)26)21(28-12-14-8-10-16(22)11-9-14)29-20(27)15-6-4-3-5-7-15/h3-11,13,17,21H,12H2,1-2H3,(H,23,24)(H,25,26)