2-[[4-(carboxymethyl)-5-oxidanylidene-3-pyridin-2-yl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid

Systemtic Name: 2-[[4-(carboxymethyl)-5-oxidanylidene-3-pyridin-2-yl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-5-oxo-3-(2-pyridyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[4-(carboxymethyl)-5-oxo-3-(2-pyridinyl)-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-5-oxo-3-pyridin-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-5-keto-3-(2-pyridyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)N(C(CS1)C2=CC=CC=N2)CC(=O)O)NC(CCC3=CC=CC=C3)C(=O)O

Isomeric SMILES

C1C(C(=O)N(C(CS1)C2=CC=CC=N2)CC(=O)O)NC(CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H25N3O5S/c26-20(27)12-25-19(16-8-4-5-11-23-16)14-31-13-18(21(25)28)24-17(22(29)30)10-9-15-6-2-1-3-7-15/h1-8,11,17-19,24H,9-10,12-14H2,(H,26,27)(H,29,30)