Molecule ID: 45480617

IUPAC Name: (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid

Description: The molecule is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It is a tricarboxylic acid, a D-glutamic acid derivative and a D-alpha-amino acid.

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

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

InChI: InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: -6.7