2-[[3-(1,3-benzodioxol-5-yl)-1-oxidanylidene-2-(sulfanylmethyl)pyrrolidin-1-ium-2-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[3-(1,3-benzodioxol-5-yl)-1-oxidanylidene-2-(sulfanylmethyl)pyrrolidin-1-ium-2-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-(sulfanylmethyl)pyrrolidin-1-ium-2-carbonyl]amino]acetic acid CAS Name: 2-[[[3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)-1-oxo-2-pyrrolidin-1-iumyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-(sulfanylmethyl)pyrrolidin-1-ium-2-carbonyl]amino]acetic acid Traditional Name: 2-[[3-(1,3-benzodioxol-5-yl)-1-keto-2-(mercaptomethyl)pyrrolidin-1-ium-2-carbonyl]amino]acetic acid Formula: C15H17N2O6S+ MolecularWeight: 353.37028

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](=O)C(C1C2=CC3=C(C=C2)OCO3)(CS)C(=O)NCC(=O)O

Isomeric SMILES

C1C[N+](=O)C(C1C2=CC3=C(C=C2)OCO3)(CS)C(=O)NCC(=O)O

InChI

InChI=1S/C15H16N2O6S/c18-13(19)6-16-14(20)15(7-24)10(3-4-17(15)21)9-1-2-11-12(5-9)23-8-22-11/h1-2,5,10H,3-4,6-8H2,(H2-,16,18,19,20,24)/p+1