Metabolite captopril-cysteine disulfide
- Name
- captopril-cysteine disulfide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1036F0RZ9O
- CAS number
- Not Available
- Weight
- Average: 336.428
Monoisotopic: 336.08136314 - Chemical Formula
- C12H20N2O5S2
- InChI Key
- NEEBNBLVYKFVTK-VGMNWLOBSA-N
- InChI
- InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
- IUPAC Name
- (2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
- SMILES
- C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
- Reactions
- Captopril captopril-cysteine disulfide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.9778498 predictedDarkChem Lite v0.1.0 [M-H]- 182.8437498 predictedDarkChem Lite v0.1.0 [M-H]- 168.65118 predictedDeepCCS 1.0 (2019) [M+H]+ 183.7862498 predictedDarkChem Lite v0.1.0 [M+H]+ 181.2413498 predictedDarkChem Lite v0.1.0 [M+H]+ 171.00919 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.7932498 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.0538498 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.10677 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060562
- ChemSpider
- 30778572
- ChEBI
- 169102
- Predicted Properties
Property Value Source Water Solubility 2.53 mg/mL ALOGPS logP -1.5 ALOGPS logP -2.4 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) 9.04 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 120.93 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 81.33 m3·mol-1 Chemaxon Polarizability 33.3 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon