(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

• ChemBase ID: 801038
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1C)O)C)N)O
• Canonical SMILES: OC(=O)[C@@H](Cc1c(C)cc(cc1C)O)N
• InChI: InChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m1/s1
• InChIKey: LSNDLIKCFHLFKO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionic acid

Database IDs

• CAS Number: 136771-16-9

CALCULATED PROPERTIES

• Acid pKa: 2.2586672
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4615318
• LogD (pH = 7.4): -0.46648467
• Log P: -0.461533
• Molar Refractivity: 57.1796 cm^3
• Polarizability: 22.03257 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%