1-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanesulfonic acid

Systemtic Name: 1-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanesulfonic acid Openeye Name: 1-[(2-benzyl-3-sulfanyl-propanoyl)amino]ethanesulfonic acid CAS Name: 1-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]ethanesulfonic acid IUPAC Name: 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonic acid Traditional Name: 1-[(2-benzyl-3-mercapto-propanoyl)amino]ethanesulfonic acid Formula: C12H17NO4S2 MolecularWeight: 303.39768

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Descriptors Computed from Structure

Canonical SMILES:

CC(NC(=O)C(CC1=CC=CC=C1)CS)S(=O)(=O)O

Isomeric SMILES

CC(NC(=O)C(CC1=CC=CC=C1)CS)S(=O)(=O)O

InChI

InChI=1S/C12H17NO4S2/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)