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

Systemtic Name: 2-(2-methylpropanoylamino)-3-[(4-methylsulfonylphenyl)methylsulfanyl]-3-(phenylcarbonylsulfanyl)propanoic acid Openeye Name: 3-benzoylsulfanyl-2-(2-methylpropanoylamino)-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid CAS Name: 3-(benzoylthio)-2-[(2-methyl-1-oxopropyl)amino]-3-[(4-methylsulfonylphenyl)methylthio]propanoic acid IUPAC Name: 3-benzoylsulfanyl-2-(2-methylpropanoylamino)-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid Traditional Name: 3-(benzoylthio)-2-(isobutyrylamino)-3-[(4-mesylbenzyl)thio]propionic acid Formula: C22H25NO6S3 MolecularWeight: 495.632

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25NO6S3/c1-14(2)19(24)23-18(20(25)26)22(31-21(27)16-7-5-4-6-8-16)30-13-15-9-11-17(12-10-15)32(3,28)29/h4-12,14,18,22H,13H2,1-3H3,(H,23,24)(H,25,26)