(2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[[3-(3-ethyl-1-methyl-3-azepanyl)phenoxy]-oxomethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-(1H-imidazol-5-yl)propionic acid Formula: C22H30N4O4 MolecularWeight: 414.498

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)OC(=O)NC(CC3=CN=CN3)C(=O)O

Isomeric SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)OC(=O)N[C@@H](CC3=CN=CN3)C(=O)O

InChI

InChI=1S/C22H30N4O4/c1-3-22(9-4-5-10-26(2)14-22)16-7-6-8-18(11-16)30-21(29)25-19(20(27)28)12-17-13-23-15-24-17/h6-8,11,13,15,19H,3-5,9-10,12,14H2,1-2H3,(H,23,24)(H,25,29)(H,27,28)/t19-,22?/m0/s1