(3S)-4-amino-3-(naphthalen-2-yl)butanoic acid

• ChemBase ID: 800149
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C(=O)(C[C@H](CN)c1ccc2c(cccc2)c1)O
• Canonical SMILES: NC[C@H](c1ccc2c(c1)cccc2)CC(=O)O
• InChI: InChI=1S/C14H15NO2/c15-9-13(8-14(16)17)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9,15H2,(H,16,17)/t13-/m1/s1
• InChIKey: ANOCXJSLSKGOFI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-(naphthalen-2-yl)butanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-(naphthalen-2-yl)butanoic acid
• Synonyms: (S)-4-amino-3-(naphthalen-2-yl)butanoic acid

CALCULATED PROPERTIES

• Acid pKa: 4.5563736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43419316
• LogD (pH = 7.4): -0.3978281
• Log P: -0.39760178
• Molar Refractivity: 66.4746 cm^3
• Polarizability: 27.265816 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee