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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9410000000-5f1e312da0573983d50f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-7910000000-421b258cbc7d7ec37e0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-9110000000-514b6eb77946f6d5e75a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bti-9200000000-4247a61f58161d6f3a4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01rf-9800000000-b383946de3b6d723e251
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-7536eb13ecdd8263e1eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-e6577b5d10248d753469
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.6390611
predicted
DarkChem Lite v0.1.0
[M-H]-150.82423
predicted
DeepCCS 1.0 (2019)
[M+H]+161.0058611
predicted
DarkChem Lite v0.1.0
[M+H]+153.2198
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.2908611
predicted
DarkChem Lite v0.1.0
[M+Na]+159.14082
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060855
ChemSpider
9065165
ChEBI
173695
ChEMBL
CHEMBL293954
ZINC
ZINC000029558088
Predicted Properties
PropertyValueSource
Water Solubility0.816 mg/mLALOGPS
logP-0.05ALOGPS
logP-0.67Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.4Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity62.82 m3·mol-1Chemaxon
Polarizability24.31 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon