methyl 2-[(2,6-dimethylphenyl)-(2-octanoylsulfanylethanoyl)amino]ethanoate

Systemtic Name: methyl 2-[(2,6-dimethylphenyl)-(2-octanoylsulfanylethanoyl)amino]ethanoate Openeye Name: methyl 2-(2,6-dimethyl-N-(2-octanoylsulfanylacetyl)anilino)acetate CAS Name: 2-(2,6-dimethyl-N-[1-oxo-2-(1-oxooctylthio)ethyl]anilino)acetic acid methyl ester IUPAC Name: methyl 2-(2,6-dimethyl-N-(2-octanoylsulfanylacetyl)anilino)acetate Traditional Name: 2-(N-[2-(caprylylthio)acetyl]-2,6-dimethyl-anilino)acetic acid methyl ester Formula: C21H31NO4S MolecularWeight: 393.54014

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)SCC(=O)N(CC(=O)OC)C1=C(C=CC=C1C)C

Isomeric SMILES

CCCCCCCC(=O)SCC(=O)N(CC(=O)OC)C1=C(C=CC=C1C)C

InChI

InChI=1S/C21H31NO4S/c1-5-6-7-8-9-13-20(25)27-15-18(23)22(14-19(24)26-4)21-16(2)11-10-12-17(21)3/h10-12H,5-9,13-15H2,1-4H3