sodium 2-[methyl-[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanesulfonate

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

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCS(=O)(=O)[O-])C(=O)C(CC1=CC=CC=C1)CS.[Na+]

Isomeric SMILES

CN(CCS(=O)(=O)[O-])C(=O)C(CC1=CC=CC=C1)CS.[Na+]

InChI

InChI=1S/C13H19NO4S2.Na/c1-14(7-8-20(16,17)18)13(15)12(10-19)9-11-5-3-2-4-6-11;/h2-6,12,19H,7-10H2,1H3,(H,16,17,18);/q;+1/p-1