Molecule ID: 50909834

IUPAC Name: (2S,6R)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate

Description: The molecule is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.

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

SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][N][C][C][C][Branch1][C][O-1][=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/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1

Molecular Properties:
- Polar Surface Area: 234.0 Ų
- LogP: -5.0