Molecule ID: 53297342

IUPAC Name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-cyanoethyl]amino]-5-oxopentanoic acid

Description: The molecule is a dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has a role as a plant metabolite and a mouse metabolite. It derives from a L-glutamine and a 3-cyano-L-alanine.

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

SELFIES: [N][#C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: -4.4