methyl 2-[(3-bromanyl-2,6-dimethyl-phenyl)-(2-octanoylsulfanylethanoyl)amino]ethanoate

Systemtic Name: methyl 2-[(3-bromanyl-2,6-dimethyl-phenyl)-(2-octanoylsulfanylethanoyl)amino]ethanoate Openeye Name: methyl 2-(3-bromo-2,6-dimethyl-N-(2-octanoylsulfanylacetyl)anilino)acetate CAS Name: 2-(3-bromo-2,6-dimethyl-N-[1-oxo-2-(1-oxooctylthio)ethyl]anilino)acetic acid methyl ester IUPAC Name: methyl 2-(3-bromo-2,6-dimethyl-N-(2-octanoylsulfanylacetyl)anilino)acetate Traditional Name: 2-(3-bromo-N-[2-(caprylylthio)acetyl]-2,6-dimethyl-anilino)acetic acid methyl ester Formula: C21H30BrNO4S MolecularWeight: 472.4362

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30BrNO4S/c1-5-6-7-8-9-10-20(26)28-14-18(24)23(13-19(25)27-4)21-15(2)11-12-17(22)16(21)3/h11-12H,5-10,13-14H2,1-4H3