Molecule ID: 98112

IUPAC Name: 2-amino-3-(1-methylindol-3-yl)propanoic acid

Description: The molecule is a tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole. It has a role as an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor and an antineoplastic agent. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.

SMILES: Cn1cc(CC(N)C(=O)O)c2ccccc21

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

InChI: InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)

Molecular Properties:
- Polar Surface Area: 68.2 Ų
- LogP: -1.3