9-azanyl-2-[[1-(carboxymethyl)-2-oxidanylidene-6-thiophen-2-yl-azepan-3-yl]amino]nonanoic acid

Systemtic Name: 9-azanyl-2-[[1-(carboxymethyl)-2-oxidanylidene-6-thiophen-2-yl-azepan-3-yl]amino]nonanoic acid Openeye Name: 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-(2-thienyl)azepan-3-yl]amino]nonanoic acid CAS Name: 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-thiophen-2-yl-3-azepanyl]amino]nonanoic acid IUPAC Name: 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-thiophen-2-ylazepan-3-yl]amino]nonanoic acid Traditional Name: 9-amino-2-[[1-(carboxymethyl)-2-keto-6-(2-thienyl)azepan-3-yl]amino]pelargonic acid Formula: C21H33N3O5S MolecularWeight: 439.56882

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(=O)N(CC1C2=CC=CS2)CC(=O)O)NC(CCCCCCCN)C(=O)O

Isomeric SMILES

C1CC(C(=O)N(CC1C2=CC=CS2)CC(=O)O)NC(CCCCCCCN)C(=O)O

InChI

InChI=1S/C21H33N3O5S/c22-11-5-3-1-2-4-7-17(21(28)29)23-16-10-9-15(18-8-6-12-30-18)13-24(20(16)27)14-19(25)26/h6,8,12,15-17,23H,1-5,7,9-11,13-14,22H2,(H,25,26)(H,28,29)