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

Systemtic Name: sodium 1-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanesulfonate Openeye Name: sodium 1-[(2-benzyl-3-sulfanyl-propanoyl)amino]ethanesulfonate CAS Name: sodium 1-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]ethanesulfonate IUPAC Name: sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate Traditional Name: sodium 1-[(2-benzyl-3-mercapto-propanoyl)amino]ethanesulfonate Formula: C12H16NNaO4S2 MolecularWeight: 325.37951

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Descriptors Computed from Structure

Canonical SMILES:

CC(NC(=O)C(CC1=CC=CC=C1)CS)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC(NC(=O)C(CC1=CC=CC=C1)CS)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C12H17NO4S2.Na/c1-9(19(15,16)17)13-12(14)11(8-18)7-10-5-3-2-4-6-10;/h2-6,9,11,18H,7-8H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1