Molecule ID: 14586819

IUPAC Name: (2S,3R)-2-[[(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carbonyl]amino]-3-hydroxybutanoic acid

Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. It is a L-threonine derivative, a member of piperidones, a delta-lactam, a tertiary alcohol, a primary amino compound, a secondary alcohol and a dipeptide. It derives from a tabtoxinine-delta-lactam.

SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H]1CC[C@](O)(CN)C(O)=N1)C(=O)O

SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][N][C][Branch1][C][O][=N][Ring1][#Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -4.7