methyl (2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-pentanoate

Systemtic Name: methyl (2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-pentanoate Openeye Name: methyl (2R)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-pentanoate CAS Name: (2R)-2-[[2-[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methylpentanoate Traditional Name: (2R)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-valeric acid methyl ester Formula: C21H34N3O3+ MolecularWeight: 376.51296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC(=O)NC(CC(C)C)C(=O)OC)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC(=O)N[C@H](CC(C)C)C(=O)OC)C

InChI

InChI=1S/C21H33N3O3/c1-15(2)13-18(21(26)27-5)22-20(25)14-23-9-11-24(12-10-23)19-8-6-7-16(3)17(19)4/h6-8,15,18H,9-14H2,1-5H3,(H,22,25)/p+1/t18-/m1/s1