(3R)-4-amino-3-(4-methoxyphenyl)butanoic acid

• ChemBase ID: 800179
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(C[C@@H](CN)c1ccc(cc1)OC)O
• Canonical SMILES: NC[C@@H](c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C11H15NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m0/s1
• InChIKey: CMEUTESMNAONPQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-amino-3-(4-methoxyphenyl)butanoic acid
• IUPAC Traditional name: (3R)-4-amino-3-(4-methoxyphenyl)butanoic acid
• Synonyms: (R)-4-amino-3-(4-methoxyphenyl)butanoic acid

Database IDs

• CAS Number: 740774-41-8(-)

CALCULATED PROPERTIES

• Acid pKa: 4.076688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5564656
• LogD (pH = 7.4): -1.5448295
• Log P: -1.54417
• Molar Refractivity: 56.4876 cm^3
• Polarizability: 22.253117 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee