sodium 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]propane-1-sulfonate

Systemtic Name: sodium 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]propane-1-sulfonate Openeye Name: sodium 3-[(2-benzyl-3-sulfanyl-propanoyl)amino]propane-1-sulfonate CAS Name: sodium 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-1-propanesulfonate IUPAC Name: sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate Traditional Name: sodium 3-[(2-benzyl-3-mercapto-propanoyl)amino]propane-1-sulfonate Formula: C13H18NNaO4S2 MolecularWeight: 339.40609

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)NCCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NCCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C13H19NO4S2.Na/c15-13(14-7-4-8-20(16,17)18)12(10-19)9-11-5-2-1-3-6-11;/h1-3,5-6,12,19H,4,7-10H2,(H,14,15)(H,16,17,18);/q;+1/p-1