(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 798180
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: N[C@@H](Cc1ccc2c(cccc2)c1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
• InChIKey: JPZXHKDZASGCLU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: β-(2-naphthyl)-alanine
• Synonyms: 3-(2-naphthyl)-l-alanine

Database IDs

• CAS Number: 58438-03-2

CALCULATED PROPERTIES

• Acid pKa: 2.607654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19489686
• LogD (pH = 7.4): -0.19816035
• Log P: -0.19468407
• Molar Refractivity: 61.5665 cm^3
• Polarizability: 25.419708 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%