Metabolite Vildagliptin M21.6 metabolite
- Name
- Vildagliptin M21.6 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LF6DL44ERH
- CAS number
- Not Available
- Weight
- Average: 310.394
Monoisotopic: 310.189257325 - Chemical Formula
- C16H26N2O4
- InChI Key
- SMDFRANRGBHPJG-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H26N2O4/c19-13(17-3-1-2-14(20)21)9-18-15-5-11-4-12(6-15)8-16(22,7-11)10-15/h11-12,18,22H,1-10H2,(H,17,19)(H,20,21)
- IUPAC Name
- 4-{2-[(3-hydroxyadamantan-1-yl)amino]acetamido}butanoic acid
- SMILES
- [H]C12CC3([H])CC(O)(C1)CC(C2)(C3)NCC(=O)NCCCC(O)=O
- Reactions
- Vildagliptin Vildagliptin M21.6 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.32909 predictedDeepCCS 1.0 (2019) [M+H]+ 177.68715 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.65944 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.64 mg/mL ALOGPS logP -1.4 ALOGPS logP -3.1 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 3.78 Chemaxon pKa (Strongest Basic) 8.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 98.66 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 80.29 m3·mol-1 Chemaxon Polarizability 33.68 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon