[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate CAS Name: 3-[(3,4-dimethylphenyl)thio]propanoic acid [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Traditional Name: 3-[(3,4-dimethylphenyl)thio]propionic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C22H25NO5S MolecularWeight: 415.5026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCCC(=O)OC(C)C(=O)NCC2=CC3=C(C=C2)OCO3)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCCC(=O)O[C@H](C)C(=O)NCC2=CC3=C(C=C2)OCO3)C

InChI

InChI=1S/C22H25NO5S/c1-14-4-6-18(10-15(14)2)29-9-8-21(24)28-16(3)22(25)23-12-17-5-7-19-20(11-17)27-13-26-19/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,23,25)/t16-/m1/s1