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

Systemtic Name: 2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]-3-(phenylcarbonylsulfanyl)propanoic acid Openeye Name: 3-benzoylsulfanyl-2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid CAS Name: 3-(benzoylthio)-2-[(2-methyl-1-oxopropyl)amino]-3-[(4-nitrophenyl)methylthio]propanoic acid IUPAC Name: 3-benzoylsulfanyl-2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid Traditional Name: 3-(benzoylthio)-2-(isobutyrylamino)-3-[(4-nitrobenzyl)thio]propionic acid Formula: C21H22N2O6S2 MolecularWeight: 462.53918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC(C(SCC1=CC=C(C=C1)[N+](=O)[O-])SC(=O)C2=CC=CC=C2)C(=O)O

Isomeric SMILES

CC(C)C(=O)NC(C(SCC1=CC=C(C=C1)[N+](=O)[O-])SC(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C21H22N2O6S2/c1-13(2)18(24)22-17(19(25)26)21(31-20(27)15-6-4-3-5-7-15)30-12-14-8-10-16(11-9-14)23(28)29/h3-11,13,17,21H,12H2,1-2H3,(H,22,24)(H,25,26)