2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid

• ChemBase ID: 259340
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: C(=O)(C(Cc1cc(cc(c1)OC)O)N)O
• Canonical SMILES: COc1cc(cc(c1)O)CC(C(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-15-8-3-6(2-7(12)5-8)4-9(11)10(13)14/h2-3,5,9,12H,4,11H2,1H3,(H,13,14)
• InChIKey: IXPJIPZODIUZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
• Synonyms: 2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD11858020
• PubChem SID: 164315250
• PubChem CID: 45791415

CALCULATED PROPERTIES

• Acid pKa: 1.7374016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6462142
• LogD (pH = 7.4): -1.6543392
• Log P: -1.6462771
• Molar Refractivity: 53.5604 cm^3
• Polarizability: 21.056522 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.124

Product Information

• Purity: 95%