Molecule ID: 119058130

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

Description: The molecule is a peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is a conjugate base of an Asp-Gly-Glu.

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

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

InChI: InChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/p-3/t5-,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: -3.3