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

Systemtic Name: 2-[[4-(carboxymethyl)-3-(2-methylsulfanylethyl)-5-oxidanylidene-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-3-(2-methylsulfanylethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[4-(carboxymethyl)-3-[2-(methylthio)ethyl]-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-3-(2-methylsulfanylethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-5-keto-3-[2-(methylthio)ethyl]-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid Formula: C20H28N2O5S2 MolecularWeight: 440.57672

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC1CSCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CSCCC1CSCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C20H28N2O5S2/c1-28-10-9-15-12-29-13-17(19(25)22(15)11-18(23)24)21-16(20(26)27)8-7-14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3,(H,23,24)(H,26,27)