Metabolite O-Desmethyl lacosamide
- Name
- O-Desmethyl lacosamide
- Description
- Not Available
- Structure
- Synonyms
- (R)-N-BENZYL-2-ACETAMIDO-3-HYDROXYPROPIONAMIDE / LACOSAMIDE METABOLITE M1 / O-DESMETHYL LACOSAMIDE / PROPANAMIDE, 2-(ACETYLAMINO)-3-HYDROXY-N-(PHENYLMETHYL)-, (2R)-
- External IDs
- SPM 12809
- UNII
- PNH5357R26
- CAS number
- 175481-38-6
- Weight
- Average: 236.267
Monoisotopic: 236.116092388 - Chemical Formula
- C12H16N2O3
- InChI Key
- XRKSCJLQKGLSKU-LLVKDONJSA-N
- InChI
- InChI=1S/C12H16N2O3/c1-9(16)14-11(8-15)12(17)13-7-10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3,(H,13,17)(H,14,16)/t11-/m1/s1
- IUPAC Name
- (2R)-N-benzyl-2-acetamido-3-hydroxypropanamide
- SMILES
- CC(=O)N[C@H](CO)C(=O)NCC1=CC=CC=C1
- Reactions
- Lacosamide O-Desmethyl lacosamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.6390611 predictedDarkChem Lite v0.1.0 [M-H]- 150.82423 predictedDeepCCS 1.0 (2019) [M+H]+ 161.0058611 predictedDarkChem Lite v0.1.0 [M+H]+ 153.2198 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.2908611 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.14082 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060855
- ChemSpider
- 9065165
- ChEBI
- 173695
- ChEMBL
- CHEMBL293954
- ZINC
- ZINC000029558088
- Predicted Properties
Property Value Source Water Solubility 0.816 mg/mL ALOGPS logP -0.05 ALOGPS logP -0.67 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 12.4 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 62.82 m3·mol-1 Chemaxon Polarizability 24.31 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon