[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 2-benzamido-4-methylsulfanyl-butanoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 2-benzamido-4-methylsulfanyl-butanoate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 2-benzamido-4-methylsulfanyl-butanoate CAS Name: 2-benzamido-4-(methylthio)butanoic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate Traditional Name: 2-benzamido-4-(methylthio)butyric acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)NC1=CC2=C(C=C1)OCO2)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)OCC(=O)NC1=CC2=C(C=C1)OCO2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H22N2O6S/c1-30-10-9-16(23-20(25)14-5-3-2-4-6-14)21(26)27-12-19(24)22-15-7-8-17-18(11-15)29-13-28-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,22,24)(H,23,25)