Metabolite 4'-hydroxy-2'-glutathione conjugated monoclofenac
- Name
- 4'-hydroxy-2'-glutathione conjugated monoclofenac
- Description
- Not Available
- Structure
Structure for 4'-hydroxy-2'-glutathione conjugated monoclofenac
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 583.01
Monoisotopic: 582.1187273 - Chemical Formula
- C24H27ClN4O9S
- InChI Key
- XTFRUXITOHUVCH-RDJZCZTQSA-N
- InChI
- InChI=1S/C24H27ClN4O9S/c25-14-8-13(30)9-18(22(14)29-16-4-2-1-3-12(16)7-20(32)33)39-11-17(23(36)27-10-21(34)35)28-19(31)6-5-15(26)24(37)38/h1-4,8-9,15,17,29-30H,5-7,10-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t15-,17-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2-{[2-(carboxymethyl)phenyl]amino}-3-chloro-5-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSC1=CC(O)=CC(Cl)=C1NC1=CC=CC=C1CC(O)=O)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.96013 predictedDeepCCS 1.0 (2019) [M+H]+ 217.35568 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.2683 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0313 mg/mL ALOGPS logP -0.53 ALOGPS logP -1.8 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 1.75 Chemaxon pKa (Strongest Basic) 9.03 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 228.38 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 140.27 m3·mol-1 Chemaxon Polarizability 54.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon