4-[2-(3-methylbutoxy)acetamido]benzoic acid

• ChemBase ID: 189791
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(c1ccc(NC(=O)COCCC(C)C)cc1)O
• Canonical SMILES: CC(CCOCC(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H19NO4/c1-10(2)7-8-19-9-13(16)15-12-5-3-11(4-6-12)14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: XZBAGJRAFXSASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methylbutoxy)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(3-methylbutoxy)acetamido]benzoic acid

Database IDs

• PubChem SID: 164245701
• PubChem CID: 1795736

CALCULATED PROPERTIES

• Acid pKa: 4.156056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94497633
• LogD (pH = 7.4): -0.7575346
• Log P: 2.3053358
• Molar Refractivity: 73.0528 cm^3
• Polarizability: 27.459164 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds