(2S)-2-azanyl-3-[[3-(1,3-benzodioxol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-azanyl-3-[[3-(1,3-benzodioxol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-amino-3-[[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-2-oxo-ethyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-amino-3-[[3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-oxopropan-2-yl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-amino-3-[[3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-amino-3-[(2-hydroxy-2-keto-1-piperonyl-ethyl)amino]-4-(methylthio)butyric acid Formula: C15H20N2O6S MolecularWeight: 356.3941

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(C(C(=O)O)N)NC(CC1=CC2=C(C=C1)OCO2)C(=O)O

Isomeric SMILES

CSCC([C@@H](C(=O)O)N)NC(CC1=CC2=C(C=C1)OCO2)C(=O)O

InChI

InChI=1S/C15H20N2O6S/c1-24-6-10(13(16)15(20)21)17-9(14(18)19)4-8-2-3-11-12(5-8)23-7-22-11/h2-3,5,9-10,13,17H,4,6-7,16H2,1H3,(H,18,19)(H,20,21)/t9?,10?,13-/m0/s1