Molecule ID: 11415512

IUPAC Name: (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioic acid

Description: The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.

SMILES: O=C(O)C[C@H](N=C(O)CC1C(O)=Nc2ccccc21)C(=O)O

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

InChI: InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8?,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: -0.8