Metabolite Acetaminophen cystein
- Name
- Acetaminophen cystein
- Description
- Not Available
- Structure
Structure for Acetaminophen cystein
- Synonyms
- AA-Cysteine / S-(4-(Acetylamino)phenyl)-L-cysteine
- UNII
- Not Available
- CAS number
- 64014-06-8
- Weight
- Average: 254.305
Monoisotopic: 254.072513014 - Chemical Formula
- C11H14N2O3S
- InChI Key
- ZOZXXYPCOKGXOE-JTQLQIEISA-N
- InChI
- InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid
- SMILES
- CC(=O)NC1=CC=C(SC[[email protected]](N)C(O)=O)C=C1
- Reactions
- External Links
- Human Metabolome Database
- HMDB0060559
- ChemSpider
- 75789
- ZINC
- ZINC000005197214
- Predicted Properties
Property Value Source Water Solubility 0.22 mg/mL ALOGPS logP -1.5 ALOGPS logP -1.8 ChemAxon logS -3.1 ALOGPS pKa (Strongest Acidic) 1.93 ChemAxon pKa (Strongest Basic) 9.09 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 92.42 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 67.66 m3·mol-1 ChemAxon Polarizability 26.16 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