Molecule ID: 440333

IUPAC Name: (2S,6S)-2-amino-6-(3-carboxypropanoylamino)heptanedioic acid

Description: The molecule is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).

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

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

InChI: InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: -3.9