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

Systemtic Name: 2-[[4-(carboxymethyl)-2-(2-methylpropyl)-5-oxidanylidene-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-2-isobutyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[4-(carboxymethyl)-2-(2-methylpropyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-2-(2-methylpropyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-2-isobutyl-5-keto-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1CN(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O

Isomeric SMILES

CC(C)CC1CN(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O

InChI

InChI=1S/C21H30N2O5S/c1-14(2)10-16-11-23(12-19(24)25)20(26)18(13-29-16)22-17(21(27)28)9-8-15-6-4-3-5-7-15/h3-7,14,16-18,22H,8-13H2,1-2H3,(H,24,25)(H,27,28)