Metabolite Enalaprilat
- Name
- Enalaprilat
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 348.3936
Monoisotopic: 348.168521888 - Chemical Formula
- C18H24N2O5
- InChI Key
- LZFZMUMEGBBDTC-QEJZJMRPSA-N
- InChI
- InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
- IUPAC Name
- (2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
- Reactions
- Enalapril Enalaprilat
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.4357373 predictedDarkChem Lite v0.1.0 [M-H]- 172.4106 predictedDeepCCS 1.0 (2019) [M-H]- 191.4357373 predictedDarkChem Lite v0.1.0 [M-H]- 172.4106 predictedDeepCCS 1.0 (2019) [M+H]+ 191.3745373 predictedDarkChem Lite v0.1.0 [M+H]+ 174.80615 predictedDeepCCS 1.0 (2019) [M+H]+ 191.3745373 predictedDarkChem Lite v0.1.0 [M+H]+ 174.80615 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.8342373 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.71869 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.8342373 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.71869 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041886
- KEGG Compound
- C11720
- ChemSpider
- 4575429
- BindingDB
- 50367254
- ChEBI
- 4786
- ChEMBL
- CHEMBL577
- ZINC
- ZINC000003812851
- PDBe Ligand
- EAL
- Wikipedia
- Enalaprilat
- Predicted Properties
Property Value Source Water Solubility 0.876 mg/mL ALOGPS logP -0.09 ALOGPS logP -1.1 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.13 Chemaxon pKa (Strongest Basic) 7.83 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.94 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 90.06 m3·mol-1 Chemaxon Polarizability 35.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon