Molecule ID: 71464649

IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a tetrapeptide composed of L-alanine, L-leucine, 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-leucine and a L-proline.

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

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

InChI: InChI=1S/C17H30N4O5/c1-9(2)8-12(20-14(22)10(3)18)15(23)19-11(4)16(24)21-7-5-6-13(21)17(25)26/h9-13H,5-8,18H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/t10-,11-,12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -3.8