rac-(2R)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 809359
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N[C@@H](Cc1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1C[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-8-4-3-7(10(6-8)16-2)5-9(12)11(13)14/h3-4,6,9H,5,12H2,1-2H3,(H,13,14)/t9-/m0/s1
• InChIKey: FATCEKMZLXXPPE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: rac-(2R)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid
• Synonyms: DL-2,4-DIMETHOXYPHENYLALANINE

Database IDs

• CAS Number: 91248-17-8

CALCULATED PROPERTIES

• Acid pKa: 1.829074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5002426
• LogD (pH = 7.4): -1.5041705
• Log P: -1.500301
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.956337 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%