(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbonylamino]butanoic acid

Systemtic Name: (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbonylamino]butanoic acid Openeye Name: (2S)-3-methyl-2-[[3-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzoyl]amino]butanoic acid CAS Name: (2S)-3-methyl-2-[[oxo-[3-[[4-(2-pyridinyl)-1-piperazinyl]methyl]phenyl]methyl]amino]butanoic acid IUPAC Name: (2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid Traditional Name: (2S)-3-methyl-2-[[3-[[4-(2-pyridyl)piperazino]methyl]benzoyl]amino]butyric acid Formula: C22H28N4O3 MolecularWeight: 396.48272

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C1=CC(=CC=C1)CN2CCN(CC2)C3=CC=CC=N3

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)C1=CC(=CC=C1)CN2CCN(CC2)C3=CC=CC=N3

InChI

InChI=1S/C22H28N4O3/c1-16(2)20(22(28)29)24-21(27)18-7-5-6-17(14-18)15-25-10-12-26(13-11-25)19-8-3-4-9-23-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)(H,28,29)/t20-/m0/s1