Molecule ID: 188803

IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic acid

Description: The molecule is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-).

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][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][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)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: -2.1