disodium 2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbonylamino]-3-sulfanyl-propanoic acid

Systemtic Name: disodium 2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbonylamino]-3-sulfanyl-propanoic acid Openeye Name: disodium 2-[[2-phenyl-4-(3-pyridyloxymethyl)benzoyl]amino]-3-sulfanyl-propanoic acid CAS Name: disodium 3-mercapto-2-[[oxo-[2-phenyl-4-(3-pyridinyloxymethyl)phenyl]methyl]amino]propanoic acid IUPAC Name: disodium 2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-3-sulfanylpropanoic acid Traditional Name: disodium 3-mercapto-2-[[2-phenyl-4-(3-pyridyloxymethyl)benzoyl]amino]propionic acid Formula: C22H20N2Na2O4S+2 MolecularWeight: 454.44974

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(C=CC(=C2)COC3=CN=CC=C3)C(=O)NC(CS)C(=O)O.[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)C2=C(C=CC(=C2)COC3=CN=CC=C3)C(=O)NC(CS)C(=O)O.[Na+].[Na+]

InChI

InChI=1S/C22H20N2O4S.2Na/c25-21(24-20(14-29)22(26)27)18-9-8-15(13-28-17-7-4-10-23-12-17)11-19(18)16-5-2-1-3-6-16;;/h1-12,20,29H,13-14H2,(H,24,25)(H,26,27);;/q;2*+1