Molecule ID: 71464653

IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

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

SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)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][P][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/C18H32N4O6/c1-9(2)8-12(20-15(24)10(3)19)16(25)21-14(11(4)23)17(26)22-7-5-6-13(22)18(27)28/h9-14,23H,5-8,19H2,1-4H3,(H,20,24)(H,21,25)(H,27,28)/t10-,11+,12-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -4.4