Metabolite 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- Name
- 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- Description
- Not Available
- Structure
Structure for 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 333.428
Monoisotopic: 333.194008353 - Chemical Formula
- C19H27NO4
- InChI Key
- IUMHIIXPABZGRF-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H27NO4/c1-19(2,24)15-10-8-14(9-11-15)17(21)20-16(18(22)23)12-13-6-4-3-5-7-13/h3-7,14-16,24H,8-12H2,1-2H3,(H,20,21)(H,22,23)
- IUPAC Name
- 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- SMILES
- [H]OC(=O)C([H])(N([H])C(=O)C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C(O)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.99232 predictedDeepCCS 1.0 (2019) [M+H]+ 178.35033 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.44345 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.035 mg/mL ALOGPS logP 2.47 ALOGPS logP 2.64 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.84 Chemaxon pKa (Strongest Basic) -0.68 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 91.22 m3·mol-1 Chemaxon Polarizability 36.45 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