(2S)-2-(1,3-benzodioxol-5-ylcarbonylamino)-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-(1,3-benzodioxol-5-ylcarbonylamino)-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylsulfanylbutanoic acid Traditional Name: (2S)-4-(methylthio)-2-(piperonyloylamino)butyric acid Formula: C13H15NO5S MolecularWeight: 297.3269

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=CC2=C(C=C1)OCO2

Isomeric SMILES

CSCC[C@@H](C(=O)O)NC(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C13H15NO5S/c1-20-5-4-9(13(16)17)14-12(15)8-2-3-10-11(6-8)19-7-18-10/h2-3,6,9H,4-5,7H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1