Molecule ID: 25246189

IUPAC Name: 2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid

Description: The molecule is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid.

SMILES: O=C(O)C(Cc1ccccc1)N=C(O)Cc1c[nH]c2cc(O)ccc12

SELFIES: [O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]

InChI: InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 2.5