Metabolite 3-O-methyl-alpha-methyldopa sulfate
- Name
- 3-O-methyl-alpha-methyldopa sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 72572-96-4
- Weight
- Average: 305.3
Monoisotopic: 305.056923001 - Chemical Formula
- C11H15NO7S
- InChI Key
- NKCGFFAMYYALPZ-NSHDSACASA-N
- InChI
- InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(18-2)9(5-7)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)/t11-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[4-methoxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid
- SMILES
- COC1=CC=C(C[C@](C)(N)C(O)=O)C=C1OS(O)(=O)=O
- Reactions
- Methyldopa 3-O-methyl-alpha-methyldopa
- 3-O-methyl-alpha-methyldopa 3-O-methyl-alpha-methyldopa sulfate
- Methyldopa 3-O-methyl-alpha-methyldopa
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.89308 predictedDeepCCS 1.0 (2019) [M+H]+ 168.25108 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.34422 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0142153
- Predicted Properties
Property Value Source Water Solubility 1.02 mg/mL ALOGPS logP -1.7 ALOGPS logP -0.46 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) 9.69 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 136.15 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 68.27 m3·mol-1 Chemaxon Polarizability 27.86 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