2-acetamido-3-[4-(propan-2-yl)phenyl]propanoic acid

• ChemBase ID: 801193
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(C(Cc1ccc(cc1)C(C)C)NC(=O)C)O
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H19NO3/c1-9(2)12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: KXBRCTGODHYIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-[4-(propan-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(4-isopropylphenyl)propanoic acid
• Synonyms: 2-ACETAMIDO-3-[4-(PROPAN-2-YL)PHENYL]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.218209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8400027
• LogD (pH = 7.4): -0.87951374
• Log P: 2.141471
• Molar Refractivity: 68.7509 cm^3
• Polarizability: 26.706188 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%