(2S)-3-phenyl-2-(trimethylazaniumyl)propanoate

• ChemBase ID: 304580
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1cccc(c1)C[C@@H](C(=O)[O-])[N+](C)(C)C
• Canonical SMILES: [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
• InChIKey: XTFQIRIHLGODFV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(trimethylazaniumyl)propanoate
• IUPAC Traditional name: (2S)-3-phenyl-2-(trimethylammonio)propanoate
• Synonyms: Phenylalanine betaine

Database IDs

• CAS Number: 56755-22-7

CALCULATED PROPERTIES

• Acid pKa: 2.504645
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4989251
• LogD (pH = 7.4): -1.4985654
• Log P: -2.2690933
• Molar Refractivity: 81.9363 cm^3
• Polarizability: 23.237791 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder