Molecule ID: 446620

IUPAC Name: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid

Description: The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-).

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

SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: 0.3