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

• ChemBase ID: 76998
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: O(c1ccc(cc1)C(O)C(N)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1)C(C(C(=O)O)N)O
• InChI: InChI=1S/C10H13NO4/c1-15-7-4-2-6(3-5-7)9(12)8(11)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)
• InChIKey: YEMITEDRQMFNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 2-Amino-3-hydroxy-3-(4-methoxyphenyl)propionic acid; beta-Hydroxy-O-methyl-DL-tyrosine; 4-(2-Amino-2-carboxy-1-hydroxyethyl)anisole; 2-Amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD09998363
• PubChem SID: 162041897
• PubChem CID: 15594562

CALCULATED PROPERTIES

• Acid pKa: 1.8579292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2612407
• LogD (pH = 7.4): -2.2736921
• Log P: -2.2613075
• Molar Refractivity: 52.787 cm^3
• Polarizability: 21.067318 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176°C

Safety Information

• Storage Warning: Corrosive