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
- Nateglinide Nateglinide metabolite M2/M3
- Nateglinide metabolite M2/M3 Nateglinide metabolite M11/M12
- Nateglinide Nateglinide metabolite M1
- Nateglinide metabolite M1 Nateglinide metabolite M11/M12
- Nateglinide Nateglinide metabolite M7
- Nateglinide metabolite M7 Nateglinide metabolite M11/M12
- Nateglinide Nateglinide metabolite M2/M3
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.06657 predictedDeepCCS 1.0 (2019) [M+H]+ 180.42455 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.2203 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.381 mg/mL ALOGPS logP 1.27 ALOGPS logP 1.59 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.84 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 106.86 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 92.76 m3·mol-1 Chemaxon Polarizability 38.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon