(2R)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2R)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2R)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-4-methylsulfanyl-butanoic acid CAS Name: (2R)-2-[[[3-(3-ethyl-1-methyl-3-azepanyl)phenoxy]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2R)-2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-4-methylsulfanylbutanoic acid Traditional Name: (2R)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-4-(methylthio)butyric acid Formula: C21H32N2O4S MolecularWeight: 408.55478

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)OC(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)OC(=O)N[C@H](CCSC)C(=O)O

InChI

InChI=1S/C21H32N2O4S/c1-4-21(11-5-6-12-23(2)15-21)16-8-7-9-17(14-16)27-20(26)22-18(19(24)25)10-13-28-3/h7-9,14,18H,4-6,10-13,15H2,1-3H3,(H,22,26)(H,24,25)/t18-,21?/m1/s1