[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(3-methylphenyl)carbonylamino]propanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(3-methylphenyl)carbonylamino]propanoate Openeye Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate CAS Name: (2S)-2-[[(3-methylphenyl)-oxomethyl]amino]propanoic acid [2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate Traditional Name: (2S)-2-(m-toluoylamino)propionic acid [2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl] ester Formula: C21H25N5O4 MolecularWeight: 411.4543

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC(C)C(=O)OCC(=O)N2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N[C@@H](C)C(=O)OCC(=O)N2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C21H25N5O4/c1-15-5-3-6-17(13-15)19(28)24-16(2)20(29)30-14-18(27)25-9-11-26(12-10-25)21-22-7-4-8-23-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,24,28)/t16-/m0/s1