(2R)-3-amino-2-(3-hydroxy-4-methoxyphenyl)propanoic acid

• ChemBase ID: 293875
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: NC[C@@H](c1ccc(OC)c(O)c1)C(=O)O
• Canonical SMILES: NC[C@@H](c1ccc(c(c1)O)OC)C(=O)O
• InChI: InChI=1S/C10H13NO4/c1-15-9-3-2-6(4-8(9)12)7(5-11)10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)/t7-/m0/s1
• InChIKey: GDBLMGHCEJHWOR-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-(3-hydroxy-4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-(3-hydroxy-4-methoxyphenyl)propanoic acid
• Synonyms: (R)-3-(3-Hydroxy-4-methoxyphenyl)-beta-alanine

Database IDs

• CAS Number: 925221-88-1
• PubChem SID: 180679406
• PubChem CID: 57345842

CALCULATED PROPERTIES

• Acid pKa: 3.2141647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9593538
• LogD (pH = 7.4): -1.9603158
• Log P: -1.9581593
• Molar Refractivity: 53.8164 cm^3
• Polarizability: 21.056223 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%