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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)NCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C12H17NO4S2/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17)