Metabolite Nateglinide metabolite M2/M3

Name
Nateglinide metabolite M2/M3
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 333.422
Monoisotopic: 333.194008357
Chemical Formula
C19H27NO4
InChI Key
GMHTWYIGIMINLF-OKEQZYBDSA-N
InChI
InChI=1S/C19H27NO4/c1-13(12-21)15-7-9-16(10-8-15)18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-6,13,15-17,21H,7-12H2,1H3,(H,20,22)(H,23,24)/t13?,15?,16-,17-/m1/s1
IUPAC Name
(2R)-2-{[4-(1-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
SMILES
CC(CO)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0119000000-37edacfdd74cadb2b838
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-bc686cb8e78a895ff5c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00m0-1954000000-f6e8d777dc1685085d60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06si-3849000000-57f4b024ee78c1fd2227
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-5792000000-a22433062dbc13ce18ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-3920000000-3af5b6eff210beb4757a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.74135
predicted
DeepCCS 1.0 (2019)
[M+H]+188.24094
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.05466
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0369 mg/mLALOGPS
logP2.55ALOGPS
logP2.67Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)4Chemaxon
pKa (Strongest Basic)-0.95Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.63 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity91.31 m3·mol-1Chemaxon
Polarizability37.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon