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

Systemtic Name: methyl (2R,3S)-3-methyl-2-[2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]pentanoate Openeye Name: methyl (2R,3S)-2-[[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]-3-methyl-pentanoate CAS Name: (2R,3S)-3-methyl-2-[[1-oxo-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]ethyl]amino]pentanoic acid methyl ester IUPAC Name: methyl (2R,3S)-2-[[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate Traditional Name: (2R,3S)-2-[[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]-3-methyl-valeric acid methyl ester Formula: C20H32N3O5S+ MolecularWeight: 426.55018

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)OC)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

Isomeric SMILES

CC[C@H](C)[C@H](C(=O)OC)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C20H31N3O5S/c1-4-16(2)19(20(25)28-3)21-18(24)14-22-10-12-23(13-11-22)29(26,27)15-17-8-6-5-7-9-17/h5-9,16,19H,4,10-15H2,1-3H3,(H,21,24)/p+1/t16-,19+/m0/s1