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

Systemtic Name: methyl (2R,3S)-3-methyl-2-[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethanoylamino]pentanoate Openeye Name: methyl (2R,3S)-3-methyl-2-[[2-[4-(o-tolyl)piperazin-1-ium-1-yl]acetyl]amino]pentanoate CAS Name: (2R,3S)-3-methyl-2-[[2-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]pentanoic acid methyl ester IUPAC Name: methyl (2R,3S)-3-methyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]pentanoate Traditional Name: (2R,3S)-3-methyl-2-[[2-[4-(o-tolyl)piperazin-1-ium-1-yl]acetyl]amino]valeric acid methyl ester Formula: C20H32N3O3+ MolecularWeight: 362.48638

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)OC)NC(=O)C[NH+]1CCN(CC1)C2=CC=CC=C2C

Isomeric SMILES

CC[C@H](C)[C@H](C(=O)OC)NC(=O)C[NH+]1CCN(CC1)C2=CC=CC=C2C

InChI

InChI=1S/C20H31N3O3/c1-5-15(2)19(20(25)26-4)21-18(24)14-22-10-12-23(13-11-22)17-9-7-6-8-16(17)3/h6-9,15,19H,5,10-14H2,1-4H3,(H,21,24)/p+1/t15-,19+/m0/s1