Molecule ID: 71464591

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

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

SMILES: CC(C)[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

SELFIES: [C][C][Branch1][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][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H28N6O7/c1-8(2)14(24-15(27)9(3)19)17(29)22-11(5-13(25)26)16(28)23-12(18(30)31)4-10-6-20-7-21-10/h6-9,11-12,14H,4-5,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31)/t9-,11-,12-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -3.9