Metabolite CVT-2537

Name
CVT-2537
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
J7KKT84Z1Z
CAS number
Not Available
Weight
Average: 207.229
Monoisotopic: 207.089543283
Chemical Formula
C11H13NO3
InChI Key
YOCGFEUPNGOSJI-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO3/c1-7-4-3-5-8(2)11(7)12-9(13)6-10(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
IUPAC Name
2-[(2,6-dimethylphenyl)carbamoyl]acetic acid
SMILES
CC1=CC=CC(C)=C1NC(=O)CC(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-1900000000-9296e3924383c3cf0ba5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-06xx-9800000000-fe3597bd537ac649329f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-5c73acdd84f13b53053b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-f72edb265973cf642a0e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9600000000-020d9068b6ff3b51affd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-6900000000-24c35d28df18c1269a50
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.9312
predicted
DeepCCS 1.0 (2019)
[M+H]+141.85649
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.95845
predicted
DeepCCS 1.0 (2019)
ChemSpider
25722262
Predicted Properties
PropertyValueSource
Water Solubility0.243 mg/mLALOGPS
logP0.96ALOGPS
logP2.13Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.32Chemaxon
pKa (Strongest Basic)-7.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity57.35 m3·mol-1Chemaxon
Polarizability21.2 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon