rac-(2R)-2-amino-3-(2-hydroxy-3-methoxyphenyl)propanoic acid

• ChemBase ID: 812323
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N[C@@H](Cc1c(c(ccc1)OC)O)C(=O)O
• Canonical SMILES: COc1cccc(c1O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-15-8-4-2-3-6(9(8)12)5-7(11)10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)/t7-/m0/s1
• InChIKey: OUMMDXARLVWXRD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: rac-(2R)-2-amino-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
• Synonyms: 2-HYDROXY-3-METHOXY-DL-PHENYLALANINE

Database IDs

• CAS Number: 98758-16-8

CALCULATED PROPERTIES

• Acid pKa: 1.7587962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.646041
• LogD (pH = 7.4): -1.6564864
• Log P: -1.64609
• Molar Refractivity: 53.5604 cm^3
• Polarizability: 21.058064 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%