Molecule ID: 122706051

IUPAC Name: (2S)-4-(2-amino-3-hydroxy-4-methylphenyl)-2-azaniumyl-4-oxobutanoate

Description: The molecule is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-L-kynurenine zwitterion and a L-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-D-kynurenine zwitterion.

SMILES: Cc1ccc(C(=O)C[C@H](N)C(=O)O)c(N)c1O

SELFIES: [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][#C][O]

InChI: InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: -1.5