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

Systemtic Name: 2-[[3-butan-2-yl-4-(carboxymethyl)-5-oxidanylidene-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-5-oxo-3-sec-butyl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[3-butan-2-yl-4-(carboxymethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[3-butan-2-yl-4-(carboxymethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-5-keto-3-sec-butyl-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:

CCC(C)C1CSCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CCC(C)C1CSCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C21H30N2O5S/c1-3-14(2)18-13-29-12-17(20(26)23(18)11-19(24)25)22-16(21(27)28)10-9-15-7-5-4-6-8-15/h4-8,14,16-18,22H,3,9-13H2,1-2H3,(H,24,25)(H,27,28)