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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-7900000000-21d0cabcf402c9fcc885
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-3ecf184d455290fd3ba4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-2257a4e40e2b809cc71b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8900000000-3922ab62735872600de0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gdl-8900000000-67661251bbe8acabdc33
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-701288732a15863cf0a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-81c12ecf6ccbbdccf023
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.3154913
predicted
DarkChem Lite v0.1.0
[M-H]-142.85216
predicted
DeepCCS 1.0 (2019)
[M+H]+150.0036913
predicted
DarkChem Lite v0.1.0
[M+H]+145.24773
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.7060913
predicted
DarkChem Lite v0.1.0
[M+Na]+151.43568
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060367
KEGG Compound
C16591
ChemSpider
2291433
ChEBI
80589
Predicted Properties
PropertyValueSource
Water Solubility0.464 mg/mLALOGPS
logP0.35ALOGPS
logP-0.88Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-3Chemaxon
pKa (Strongest Basic)11.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.61 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity62.75 m3·mol-1Chemaxon
Polarizability20.31 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon