Metabolite 3-Carbamoyl-2-phenylpropionic acid
- Name
- 3-Carbamoyl-2-phenylpropionic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- D2V2FDH9KE
- CAS number
- Not Available
- Weight
- Average: 209.1986
Monoisotopic: 209.068807845 - Chemical Formula
- C10H11NO4
- InChI Key
- AYRIVCKWIAUVOO-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)
- IUPAC Name
- 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanoic acid
- SMILES
- OC(=N)OCC(C(O)=O)C1=CC=CC=C1
- Reactions
- Felbamate 2-Phenyl-1,3-propanediol monocarbamate
- 2-Phenyl-1,3-propanediol monocarbamate 3-Carbamoyl-2-phenylpropionaldehyde
- 3-Carbamoyl-2-phenylpropionaldehyde Atropaldehyde
- 3-Carbamoyl-2-phenylpropionaldehyde 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
- 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one 5-Phenyl-1,3-oxazinane-2,4-dione
- 5-Phenyl-1,3-oxazinane-2,4-dione 3-Carbamoyl-2-phenylpropionic acid
- 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one 5-Phenyl-1,3-oxazinane-2,4-dione
- 3-Carbamoyl-2-phenylpropionaldehyde 3-Carbamoyl-2-phenylpropionic acid
- 2-Phenyl-1,3-propanediol monocarbamate 3-Carbamoyl-2-phenylpropionaldehyde
- Felbamate 2-Phenyl-1,3-propanediol monocarbamate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.3154913 predictedDarkChem Lite v0.1.0 [M-H]- 142.85216 predictedDeepCCS 1.0 (2019) [M+H]+ 150.0036913 predictedDarkChem Lite v0.1.0 [M+H]+ 145.24773 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.7060913 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.43568 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060367
- KEGG Compound
- C16591
- ChemSpider
- 2291433
- ChEBI
- 80589
- Predicted Properties
Property Value Source Water Solubility 0.464 mg/mL ALOGPS logP 0.35 ALOGPS logP -0.88 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) -3 Chemaxon pKa (Strongest Basic) 11.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.61 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 62.75 m3·mol-1 Chemaxon Polarizability 20.31 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