methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-thiophen-2-ylcarbonylpiperazin-4-ium-2-yl]carbonylamino]propanoate

Systemtic Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-thiophen-2-ylcarbonylpiperazin-4-ium-2-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(thiophene-2-carbonyl)piperazin-4-ium-2-carbonyl]amino]propanoate CAS Name: (2S)-3-(4-methoxyphenyl)-2-[[oxo-[(2S)-1-[oxo(thiophen-2-yl)methyl]-2-piperazin-4-iumyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(thiophene-2-carbonyl)piperazin-4-ium-2-carbonyl]amino]propanoate Traditional Name: (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(2-thenoyl)piperazin-4-ium-2-carbonyl]amino]propionic acid methyl ester Formula: C21H26N3O5S+ MolecularWeight: 432.51324

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)OC)NC(=O)C2C[NH2+]CCN2C(=O)C3=CC=CS3

Isomeric SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC(=O)[C@@H]2C[NH2+]CCN2C(=O)C3=CC=CS3

InChI

InChI=1S/C21H25N3O5S/c1-28-15-7-5-14(6-8-15)12-16(21(27)29-2)23-19(25)17-13-22-9-10-24(17)20(26)18-4-3-11-30-18/h3-8,11,16-17,22H,9-10,12-13H2,1-2H3,(H,23,25)/p+1/t16-,17-/m0/s1