Molecule ID: 442106

IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

Description: The molecule is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid.

SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.9 Ų
- LogP: 2.9