Molecule ID: 71464602

IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-proline 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-proline.

SMILES: CC(C)[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=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][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H28N4O7/c1-8(2)13(20-14(24)9(3)18)15(25)19-10(7-12(22)23)16(26)21-6-4-5-11(21)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28)/t9-,10-,11-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -5.0