2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-ethanoylsulfanyl-propanoyl]amino]propanoic acid

Systemtic Name: 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-ethanoylsulfanyl-propanoyl]amino]propanoic acid Openeye Name: 2-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoic acid CAS Name: 2-[[2-[(acetylthio)methyl]-3-(1,3-benzodioxol-5-yl)-1-oxopropyl]amino]propanoic acid IUPAC Name: 2-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoic acid Traditional Name: 2-[[2-[(acetylthio)methyl]-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propionic acid Formula: C16H19NO6S MolecularWeight: 353.39016

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CSC(=O)C

Isomeric SMILES

CC(C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CSC(=O)C

InChI

InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)