Molecule ID: 71464517

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

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

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

InChI: InChI=1S/C19H34N4O7/c1-9(2)6-12(21-16(26)11(5)20)17(27)22-13(7-10(3)4)18(28)23-14(19(29)30)8-15(24)25/h9-14H,6-8,20H2,1-5H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)/t11-,12-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 188.0 Ų
- LogP: -2.0