[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-ethyl] 4-(4-methylsulfanylphenyl)-4-oxo-butanoate CAS Name: 4-[4-(methylthio)phenyl]-4-oxobutanoic acid [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate Traditional Name: 4-keto-4-[4-(methylthio)phenyl]butyric acid [(1R)-2-(1,3-benzodioxol-5-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)CCC(=O)C3=CC=C(C=C3)SC

Isomeric SMILES

C[C@H](C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)CCC(=O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C21H21NO6S/c1-13(21(25)22-15-5-9-18-19(11-15)27-12-26-18)28-20(24)10-8-17(23)14-3-6-16(29-2)7-4-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,22,25)/t13-/m1/s1