Molecule ID: 440920

IUPAC Name: (2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid

Description: The molecule is a nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group. It has a role as a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative, an aliphatic nitrile and a secondary carboxamide. It derives from a beta-aminopropionitrile.

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

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

InChI: InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: -4.2