(3R)-4-amino-3-(naphthalen-1-yl)butanoic acid

• ChemBase ID: 800131
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C(=O)(C[C@@H](CN)c1c2ccccc2ccc1)O
• Canonical SMILES: NC[C@@H](c1cccc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C14H15NO2/c15-9-11(8-14(16)17)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9,15H2,(H,16,17)/t11-/m0/s1
• InChIKey: BEGWVSISKCDDQP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-amino-3-(naphthalen-1-yl)butanoic acid
• IUPAC Traditional name: (3R)-4-amino-3-(naphthalen-1-yl)butanoic acid
• Synonyms: (R)-4-amino-3-(naphthalen-1-yl)butanoic acid

Database IDs

• CAS Number: 108827-19-6(-)

CALCULATED PROPERTIES

• Acid pKa: 4.5624647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43467203
• LogD (pH = 7.4): -0.39789027
• Log P: -0.3976219
• Molar Refractivity: 66.4746 cm^3
• Polarizability: 27.266338 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee