2-amino-4-(4-ethylphenyl)butanoic acid

• ChemBase ID: 809417
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(C(CCc1ccc(cc1)CC)N)O
• Canonical SMILES: CCc1ccc(cc1)CCC(C(=O)O)N
• InChI: InChI=1S/C12H17NO2/c1-2-9-3-5-10(6-4-9)7-8-11(13)12(14)15/h3-6,11H,2,7-8,13H2,1H3,(H,14,15)
• InChIKey: ANXURTLCLVZTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-ethylphenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(4-ethylphenyl)butanoic acid
• Synonyms: 2-AMINO-4-(4-ETHYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.44214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2178578
• LogD (pH = 7.4): 0.215082
• Log P: 0.21798809
• Molar Refractivity: 59.3595 cm^3
• Polarizability: 23.333426 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%