9-azanyl-2-[[4-(carboxymethyl)-5-oxidanylidene-2-phenyl-1,4-thiazepan-6-yl]amino]nonanoic acid

Systemtic Name: 9-azanyl-2-[[4-(carboxymethyl)-5-oxidanylidene-2-phenyl-1,4-thiazepan-6-yl]amino]nonanoic acid Openeye Name: 9-amino-2-[[4-(carboxymethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]amino]nonanoic acid CAS Name: 9-amino-2-[[4-(carboxymethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]amino]nonanoic acid IUPAC Name: 9-amino-2-[[4-(carboxymethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]amino]nonanoic acid Traditional Name: 9-amino-2-[[4-(carboxymethyl)-5-keto-2-phenyl-1,4-thiazepan-6-yl]amino]pelargonic acid Formula: C22H33N3O5S MolecularWeight: 451.57952

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Descriptors Computed from Structure

Canonical SMILES:

C1C(SCC(C(=O)N1CC(=O)O)NC(CCCCCCCN)C(=O)O)C2=CC=CC=C2

Isomeric SMILES

C1C(SCC(C(=O)N1CC(=O)O)NC(CCCCCCCN)C(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C22H33N3O5S/c23-12-8-3-1-2-7-11-17(22(29)30)24-18-15-31-19(16-9-5-4-6-10-16)13-25(21(18)28)14-20(26)27/h4-6,9-10,17-19,24H,1-3,7-8,11-15,23H2,(H,26,27)(H,29,30)