(2S)-3-methyl-2-[2-[methyl(2-pyridin-4-ylethyl)azaniumyl]ethanoylamino]butanoate

Systemtic Name: (2S)-3-methyl-2-[2-[methyl(2-pyridin-4-ylethyl)azaniumyl]ethanoylamino]butanoate Openeye Name: (2S)-3-methyl-2-[[2-[methyl-[2-(4-pyridyl)ethyl]ammonio]acetyl]amino]butanoate CAS Name: (2S)-3-methyl-2-[[2-[methyl(2-pyridin-4-ylethyl)ammonio]-1-oxoethyl]amino]butanoate IUPAC Name: (2S)-3-methyl-2-[[2-[methyl(2-pyridin-4-ylethyl)azaniumyl]acetyl]amino]butanoate Traditional Name: (2S)-3-methyl-2-[[2-[methyl-[2-(4-pyridyl)ethyl]ammonio]acetyl]amino]butyrate Formula: C15H23N3O3 MolecularWeight: 293.36142

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)[O-])NC(=O)C[NH+](C)CCC1=CC=NC=C1

Isomeric SMILES

CC(C)[C@@H](C(=O)[O-])NC(=O)C[NH+](C)CCC1=CC=NC=C1

InChI

InChI=1S/C15H23N3O3/c1-11(2)14(15(20)21)17-13(19)10-18(3)9-6-12-4-7-16-8-5-12/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1