6-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethanoylsulfanylpropanoyl)piperidine-2-carboxylic acid

Systemtic Name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethanoylsulfanylpropanoyl)piperidine-2-carboxylic acid Openeye Name: 1-(3-acetylsulfanylpropanoyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxylic acid CAS Name: 1-[3-(acetylthio)-1-oxopropyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidinecarboxylic acid IUPAC Name: 1-(3-acetylsulfanylpropanoyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxylic acid Traditional Name: 1-[3-(acetylthio)propanoyl]-6-homoveratryl-pipecolinic acid Formula: C21H29NO6S MolecularWeight: 423.52306

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(=O)N1C(CCCC1C(=O)O)CCC2=CC(=C(C=C2)OC)OC

Isomeric SMILES

CC(=O)SCCC(=O)N1C(CCCC1C(=O)O)CCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C21H29NO6S/c1-14(23)29-12-11-20(24)22-16(5-4-6-17(22)21(25)26)9-7-15-8-10-18(27-2)19(13-15)28-3/h8,10,13,16-17H,4-7,9,11-12H2,1-3H3,(H,25,26)