Molecule ID: 71464671

IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a tetrapeptide composed of L-alanyl, L-asparagyl, L-aspartyl, and L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-aspartic acid and a L-proline.

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

SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][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/C16H25N5O8/c1-7(17)13(25)19-8(5-11(18)22)14(26)20-9(6-12(23)24)15(27)21-4-2-3-10(21)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,28,29)/t7-,8-,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 222.0 Ų
- LogP: -7.5