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

• ChemBase ID: 796854
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N[C@H](CC(=O)O)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)[C@@H](CC(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)/t7-/m1/s1
• InChIKey: MVPHRWQFARWHIX-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925221-88-1

CALCULATED PROPERTIES

• Acid pKa: 3.3274627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8524154
• LogD (pH = 7.4): -1.8559904
• Log P: -1.8509316
• Molar Refractivity: 53.4297 cm^3
• Polarizability: 21.055668 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%