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

Systemtic Name: sodium 3-methyl-1-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]butane-1-sulfonate Openeye Name: sodium 1-[(2-benzyl-3-sulfanyl-propanoyl)amino]-3-methyl-butane-1-sulfonate CAS Name: sodium 1-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-3-methyl-1-butanesulfonate IUPAC Name: sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate Traditional Name: sodium 1-[(2-benzyl-3-mercapto-propanoyl)amino]-3-methyl-butane-1-sulfonate Formula: C15H22NNaO4S2 MolecularWeight: 367.45925

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H23NO4S2.Na/c1-11(2)8-14(22(18,19)20)16-15(17)13(10-21)9-12-6-4-3-5-7-12;/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,16,17)(H,18,19,20);/q;+1/p-1