Metabolite 2-{[4-(1-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- Name
- 2-{[4-(1-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- Description
- Not Available
- Structure
Structure for 2-{[4-(1-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
- GMHTWYIGIMINLF-UHFFFAOYSA-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)
- IUPAC Name
- 2-{[4-(1-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([H])(C([H])([H])[H])C([H])([H])O)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]- 180.1749 predictedDeepCCS 1.0 (2019) [M+H]+ 182.53288 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.62604 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0369 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.67 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4 Chemaxon pKa (Strongest Basic) -0.95 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 7 Chemaxon Refractivity 91.31 m3·mol-1 Chemaxon Polarizability 36.68 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