rac-(2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid

• ChemBase ID: 812615
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: N[C@@H](Cc1c(cc(O)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1C)O)N
• InChI: InChI=1S/C10H13NO3/c1-6-4-8(12)3-2-7(6)5-9(11)10(13)14/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m0/s1
• InChIKey: AXEOMQHKTSGLGS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid
• IUPAC Traditional name: rac-(2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid
• Synonyms: 2-METHYL-DL-TYROSINE

Database IDs

• CAS Number: 96646-27-4

CALCULATED PROPERTIES

• Acid pKa: 2.1386883
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97500813
• LogD (pH = 7.4): -0.98072284
• Log P: -0.97506326
• Molar Refractivity: 52.1384 cm^3
• Polarizability: 20.272047 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%