2-amino-4-[4-(propan-2-yl)phenyl]butanoic acid

• ChemBase ID: 809424
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(C(CCc1ccc(cc1)C(C)C)N)O
• Canonical SMILES: NC(C(=O)O)CCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H19NO2/c1-9(2)11-6-3-10(4-7-11)5-8-12(14)13(15)16/h3-4,6-7,9,12H,5,8,14H2,1-2H3,(H,15,16)
• InChIKey: QXTNPVIJOCZFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-(propan-2-yl)phenyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-(4-isopropylphenyl)butanoic acid
• Synonyms: 2-AMINO-4-(4-ISOPROPYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.2652187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5047738
• LogD (pH = 7.4): 0.5018938
• Log P: 0.5048319
• Molar Refractivity: 63.9081 cm^3
• Polarizability: 25.175303 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%