Metabolite Nateglinide metabolite M11/M12

Name
Nateglinide metabolite M11/M12
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 349.4214
Monoisotopic: 349.188922979
Chemical Formula
C19H27NO5
InChI Key
IQRZZFUXRZWAPZ-XZZQLLPFSA-N
InChI
InChI=1S/C19H27NO5/c1-19(25,12-21)15-9-7-14(8-10-15)17(22)20-16(18(23)24)11-13-5-3-2-4-6-13/h2-6,14-16,21,25H,7-12H2,1H3,(H,20,22)(H,23,24)/t14-,15?,16-,19?/m1/s1
IUPAC Name
(2R)-2-{[4-(1,2-dihydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
SMILES
CC(O)(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/MSsplash10-0gx9-0209000000-dce9e1a9abf126656b38
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0019000000-ab7132617674c88a4994
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0895000000-cdf775e56c89d8542bd9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-1529000000-2fad0afbf22cbe1c2ecc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gl-4962000000-65b7231d312f2ae8e3c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-2494000000-1a1ad26c8e5668fe4818
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.06657
predicted
DeepCCS 1.0 (2019)
[M+H]+180.42455
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.2203
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.381 mg/mLALOGPS
logP1.27ALOGPS
logP1.59Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.84Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area106.86 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity92.76 m3·mol-1Chemaxon
Polarizability38.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon