3-[4-[methanoyl-[1-methylsulfonyl-4-(sulfanylmethyl)piperidin-2-yl]amino]phenyl]propanoic acid

Systemtic Name: 3-[4-[methanoyl-[1-methylsulfonyl-4-(sulfanylmethyl)piperidin-2-yl]amino]phenyl]propanoic acid Openeye Name: 3-[4-[formyl-[1-methylsulfonyl-4-(sulfanylmethyl)-2-piperidyl]amino]phenyl]propanoic acid CAS Name: 3-[4-[formyl-[4-(mercaptomethyl)-1-methylsulfonyl-2-piperidinyl]amino]phenyl]propanoic acid IUPAC Name: 3-[4-[formyl-[1-methylsulfonyl-4-(sulfanylmethyl)piperidin-2-yl]amino]phenyl]propanoic acid Traditional Name: 3-[4-[formyl-[4-(mercaptomethyl)-1-mesyl-2-piperidyl]amino]phenyl]propionic acid Formula: C17H24N2O5S2 MolecularWeight: 400.51286

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1N(C=O)C2=CC=C(C=C2)CCC(=O)O)CS

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1N(C=O)C2=CC=C(C=C2)CCC(=O)O)CS

InChI

InChI=1S/C17H24N2O5S2/c1-26(23,24)19-9-8-14(11-25)10-16(19)18(12-20)15-5-2-13(3-6-15)4-7-17(21)22/h2-3,5-6,12,14,16,25H,4,7-11H2,1H3,(H,21,22)