Molecule ID: 6992083

IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]pentanedioate

Description: The molecule is a peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu.

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

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -0.2