5-[2-(phenylmethylsulfanyl)propanoylamino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[2-(phenylmethylsulfanyl)propanoylamino]benzene-1,3-dicarboxylic acid Openeye Name: 5-(2-benzylsulfanylpropanoylamino)benzene-1,3-dicarboxylic acid CAS Name: 5-[[1-oxo-2-(phenylmethylthio)propyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-(2-benzylsulfanylpropanoylamino)benzene-1,3-dicarboxylic acid Traditional Name: 5-[2-(benzylthio)propanoylamino]isophthalic acid Formula: C18H17NO5S MolecularWeight: 359.39628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC(=C1)C(=O)O)C(=O)O)SCC2=CC=CC=C2

Isomeric SMILES

CC(C(=O)NC1=CC(=CC(=C1)C(=O)O)C(=O)O)SCC2=CC=CC=C2

InChI

InChI=1S/C18H17NO5S/c1-11(25-10-12-5-3-2-4-6-12)16(20)19-15-8-13(17(21)22)7-14(9-15)18(23)24/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)(H,23,24)