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

Systemtic Name: methyl 2-[(3-bromanyl-2,6-dimethyl-phenyl)-(2-hexanoylsulfanylethanoyl)amino]propanoate Openeye Name: methyl 2-(3-bromo-N-(2-hexanoylsulfanylacetyl)-2,6-dimethyl-anilino)propanoate CAS Name: 2-(3-bromo-2,6-dimethyl-N-[1-oxo-2-(1-oxohexylthio)ethyl]anilino)propanoic acid methyl ester IUPAC Name: methyl 2-(3-bromo-N-(2-hexanoylsulfanylacetyl)-2,6-dimethylanilino)propanoate Traditional Name: 2-(3-bromo-N-[2-(caproylthio)acetyl]-2,6-dimethyl-anilino)propionic acid methyl ester Formula: C20H28BrNO4S MolecularWeight: 458.40962

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28BrNO4S/c1-6-7-8-9-18(24)27-12-17(23)22(15(4)20(25)26-5)19-13(2)10-11-16(21)14(19)3/h10-11,15H,6-9,12H2,1-5H3