methyl (2R)-2-[2-[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-pentanoate

Systemtic Name: methyl (2R)-2-[2-[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-pentanoate Openeye Name: methyl (2R)-2-[[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-pentanoate CAS Name: (2R)-2-[[2-[4-(4-acetylphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methylpentanoate Traditional Name: (2R)-2-[[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-valeric acid methyl ester Formula: C21H32N3O4+ MolecularWeight: 390.49648

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)C[NH+]1CCN(CC1)C2=CC=C(C=C2)C(=O)C

Isomeric SMILES

CC(C)C[C@H](C(=O)OC)NC(=O)C[NH+]1CCN(CC1)C2=CC=C(C=C2)C(=O)C

InChI

InChI=1S/C21H31N3O4/c1-15(2)13-19(21(27)28-4)22-20(26)14-23-9-11-24(12-10-23)18-7-5-17(6-8-18)16(3)25/h5-8,15,19H,9-14H2,1-4H3,(H,22,26)/p+1/t19-/m1/s1