3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-2-[(5-methyl-2-oxidanylidene-hexan-3-yl)amino]propanoic acid

Systemtic Name: 3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-2-[(5-methyl-2-oxidanylidene-hexan-3-yl)amino]propanoic acid Openeye Name: 2-[(1-acetyl-3-methyl-butyl)amino]-3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]propanoic acid CAS Name: 3-[3-(1,3-benzodioxol-5-ylmethyl)-4-imidazolyl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid IUPAC Name: 3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid Traditional Name: 2-[(1-acetyl-3-methyl-butyl)amino]-3-(3-piperonylimidazol-4-yl)propionic acid Formula: C21H27N3O5 MolecularWeight: 401.45618

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)C)NC(CC1=CN=CN1CC2=CC3=C(C=C2)OCO3)C(=O)O

Isomeric SMILES

CC(C)CC(C(=O)C)NC(CC1=CN=CN1CC2=CC3=C(C=C2)OCO3)C(=O)O

InChI

InChI=1S/C21H27N3O5/c1-13(2)6-17(14(3)25)23-18(21(26)27)8-16-9-22-11-24(16)10-15-4-5-19-20(7-15)29-12-28-19/h4-5,7,9,11,13,17-18,23H,6,8,10,12H2,1-3H3,(H,26,27)