Molecule ID: 71464525

IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a tetrapeptide composed of L-alanine, L-threonine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-threonine and a L-proline.

SMILES: C[C@H](N)C(O)=N[C@H](C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O

SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C15H26N4O6/c1-7(16)12(21)18-11(9(3)20)13(22)17-8(2)14(23)19-6-4-5-10(19)15(24)25/h7-11,20H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,24,25)/t7-,8-,9+,10-,11-/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -5.8