Molecule ID: 71728360

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]butanedioic acid

Description: The molecule is a tripeptide composed of L-threonine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-aspartic acid.

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

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

InChI: InChI=1S/C11H19N3O7/c1-4(13-10(19)8(12)5(2)15)9(18)14-6(11(20)21)3-7(16)17/h4-6,8,15H,3,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t4-,5+,6-,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -5.0