Molecule ID: 71464516

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

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

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

InChI: InChI=1S/C15H26N4O7/c1-7(2)4-9(18-13(24)8(3)16)15(26)19-10(5-11(20)21)14(25)17-6-12(22)23/h7-10H,4-6,16H2,1-3H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 188.0 Ų
- LogP: -3.7