(2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]hexanoic acid Openeye Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]hexanoic acid CAS Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]hexanoic acid IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]hexanoic acid Traditional Name: (2S)-2-[[3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)propanoyl]amino]hexanoic acid Formula: C17H23NO5S MolecularWeight: 353.43322

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CS

Isomeric SMILES

CCCC[C@@H](C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CS

InChI

InChI=1S/C17H23NO5S/c1-2-3-4-13(17(20)21)18-16(19)12(9-24)7-11-5-6-14-15(8-11)23-10-22-14/h5-6,8,12-13,24H,2-4,7,9-10H2,1H3,(H,18,19)(H,20,21)/t12?,13-/m0/s1