2-[[2-(phenylmethyl)-3-pyridin-3-ylcarbonylsulfanyl-propanoyl]amino]pentanedioic acid

Systemtic Name: 2-[[2-(phenylmethyl)-3-pyridin-3-ylcarbonylsulfanyl-propanoyl]amino]pentanedioic acid Openeye Name: 2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid CAS Name: 2-[[1-oxo-2-[[[oxo(3-pyridinyl)methyl]thio]methyl]-3-phenylpropyl]amino]pentanedioic acid IUPAC Name: 2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid Traditional Name: 2-[[2-benzyl-3-(nicotinoylthio)propanoyl]amino]glutaric acid Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CSC(=O)C2=CN=CC=C2)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC(CSC(=O)C2=CN=CC=C2)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C21H22N2O6S/c24-18(25)9-8-17(20(27)28)23-19(26)16(11-14-5-2-1-3-6-14)13-30-21(29)15-7-4-10-22-12-15/h1-7,10,12,16-17H,8-9,11,13H2,(H,23,26)(H,24,25)(H,27,28)