diethyl 2-acetamido-2-[3-methyl-3-(phenylmethylsulfanyl)butyl]propanedioate

Systemtic Name: diethyl 2-acetamido-2-[3-methyl-3-(phenylmethylsulfanyl)butyl]propanedioate Openeye Name: diethyl 2-acetamido-2-(3-benzylsulfanyl-3-methyl-butyl)propanedioate CAS Name: 2-acetamido-2-[3-methyl-3-(phenylmethylthio)butyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-(3-benzylsulfanyl-3-methylbutyl)propanedioate Traditional Name: 2-acetamido-2-[3-(benzylthio)-3-methyl-butyl]malonic acid diethyl ester Formula: C21H31NO5S MolecularWeight: 409.53954

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC(C)(C)SCC1=CC=CC=C1)(C(=O)OCC)NC(=O)C

Isomeric SMILES

CCOC(=O)C(CCC(C)(C)SCC1=CC=CC=C1)(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C21H31NO5S/c1-6-26-18(24)21(22-16(3)23,19(25)27-7-2)14-13-20(4,5)28-15-17-11-9-8-10-12-17/h8-12H,6-7,13-15H2,1-5H3,(H,22,23)