(3S)-3-amino-3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 812788
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: C(=O)(C[C@@H](c1c2ccccc2ccc1)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc2c1cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
• InChIKey: BIOQBKBTOAMMDG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(naphthalen-1-yl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(1-NAPHTHYL)-PROPIONIC ACID

Database IDs

• CAS Number: 275826-46-5

CALCULATED PROPERTIES

• Acid pKa: 4.1925483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41636732
• LogD (pH = 7.4): -0.4003113
• Log P: -0.40004343
• Molar Refractivity: 61.4358 cm^3
• Polarizability: 25.418276 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%