Molecule ID: 71464519

IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

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

SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(=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][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C19H36N4O6/c1-9(2)7-13(21-16(25)11(5)20)17(26)22-14(8-10(3)4)18(27)23-15(12(6)24)19(28)29/h9-15,24H,7-8,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)/t11-,12+,13-,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: -1.9