Molecule ID: 71464650

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

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

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

InChI: InChI=1S/C17H28N4O9/c1-7(2)4-9(19-14(26)8(3)18)15(27)20-10(5-12(22)23)16(28)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,26)(H,20,27)(H,21,28)(H,22,23)(H,24,25)(H,29,30)/t8-,9-,10-,11-/m0/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: -5.3