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

Systemtic Name: methyl 2-[(3-bromanyl-2,6-dimethyl-phenyl)-(2-octanoylsulfanylethanoyl)amino]propanoate Openeye Name: methyl 2-(3-bromo-2,6-dimethyl-N-(2-octanoylsulfanylacetyl)anilino)propanoate CAS Name: 2-(3-bromo-2,6-dimethyl-N-[1-oxo-2-(1-oxooctylthio)ethyl]anilino)propanoic acid methyl ester IUPAC Name: methyl 2-(3-bromo-2,6-dimethyl-N-(2-octanoylsulfanylacetyl)anilino)propanoate Traditional Name: 2-(3-bromo-N-[2-(caprylylthio)acetyl]-2,6-dimethyl-anilino)propionic acid methyl ester Formula: C22H32BrNO4S MolecularWeight: 486.46278

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H32BrNO4S/c1-6-7-8-9-10-11-20(26)29-14-19(25)24(17(4)22(27)28-5)21-15(2)12-13-18(23)16(21)3/h12-13,17H,6-11,14H2,1-5H3