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

Systemtic Name: 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-ethanoylsulfanyl-propanoyl]amino]propanoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-3-(1,3-benzodioxol-5-yl)-1-oxopropyl]amino]propanoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoic acid Traditional Name: 3-[[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(=O)SCC(CC1=CC2=C(C=C1)OCO2)C(=O)NCCC(=O)O

Isomeric SMILES

CC(=O)SCC(CC1=CC2=C(C=C1)OCO2)C(=O)NCCC(=O)O

InChI

InChI=1S/C16H19NO6S/c1-10(18)24-8-12(16(21)17-5-4-15(19)20)6-11-2-3-13-14(7-11)23-9-22-13/h2-3,7,12H,4-6,8-9H2,1H3,(H,17,21)(H,19,20)