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

Systemtic Name: 2-[[4-(carboxymethyl)-5-oxidanylidene-2-propan-2-yl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-2-isopropyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[4-(carboxymethyl)-5-oxo-2-propan-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-5-oxo-2-propan-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-2-isopropyl-5-keto-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid Formula: C20H28N2O5S MolecularWeight: 408.51172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1CN(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O

Isomeric SMILES

CC(C)C1CN(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O

InChI

InChI=1S/C20H28N2O5S/c1-13(2)17-10-22(11-18(23)24)19(25)16(12-28-17)21-15(20(26)27)9-8-14-6-4-3-5-7-14/h3-7,13,15-17,21H,8-12H2,1-2H3,(H,23,24)(H,26,27)