Metabolite Fosinoprilat
- Name
- Fosinoprilat
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 435.4935
Monoisotopic: 435.217459715 - Chemical Formula
- C23H34NO5P
- InChI Key
- WOIWWYDXDVSWAZ-RTWAWAEBSA-N
- InChI
- InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
- IUPAC Name
- (2S,4S)-4-cyclohexyl-1-{2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid
- SMILES
- OC(=O)[C@@H]1C[C@H](CN1C(=O)CP(O)(=O)CCCCC1=CC=CC=C1)C1CCCCC1
- Reactions
- Fosinopril Fosinoprilat
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.4183273 predictedDarkChem Lite v0.1.0 [M-H]- 190.16655 predictedDeepCCS 1.0 (2019) [M-H]- 221.4183273 predictedDarkChem Lite v0.1.0 [M-H]- 190.16655 predictedDeepCCS 1.0 (2019) [M+H]+ 222.8385273 predictedDarkChem Lite v0.1.0 [M+H]+ 192.56213 predictedDeepCCS 1.0 (2019) [M+H]+ 222.8385273 predictedDarkChem Lite v0.1.0 [M+H]+ 192.56213 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.5266273 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.77486 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.5266273 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.77486 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 56667
- BindingDB
- 50018849
- ChEBI
- 116962
- ChEMBL
- CHEMBL581
- ZINC
- ZINC000004213382
- PDBe Ligand
- KS8
- Wikipedia
- Fosinopril
- Predicted Properties
Property Value Source Water Solubility 0.00447 mg/mL ALOGPS logP 3.7 ALOGPS logP 3.34 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 1.76 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.91 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 116.03 m3·mol-1 Chemaxon Polarizability 47.35 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon