2-(1,3-benzodioxol-5-ylcarbonylamino)-3-methyl-3-sulfanyl-butanoic acid

Systemtic Name: 2-(1,3-benzodioxol-5-ylcarbonylamino)-3-methyl-3-sulfanyl-butanoic acid Openeye Name: 2-(1,3-benzodioxole-5-carbonylamino)-3-methyl-3-sulfanyl-butanoic acid CAS Name: 2-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-3-mercapto-3-methylbutanoic acid IUPAC Name: 2-(1,3-benzodioxole-5-carbonylamino)-3-methyl-3-sulfanylbutanoic acid Traditional Name: 3-mercapto-3-methyl-2-(piperonyloylamino)butyric acid Formula: C13H15NO5S MolecularWeight: 297.3269

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C(=O)O)NC(=O)C1=CC2=C(C=C1)OCO2)S

Isomeric SMILES

CC(C)(C(C(=O)O)NC(=O)C1=CC2=C(C=C1)OCO2)S

InChI

InChI=1S/C13H15NO5S/c1-13(2,20)10(12(16)17)14-11(15)7-3-4-8-9(5-7)19-6-18-8/h3-5,10,20H,6H2,1-2H3,(H,14,15)(H,16,17)