2-[(4-butoxyphenyl)formamido]-4-methylpentanoic acid

• ChemBase ID: 180765
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C17H25NO4/c1-4-5-10-22-14-8-6-13(7-9-14)16(19)18-15(17(20)21)11-12(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: AEPPTRQSNRNDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butoxyphenyl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(4-butoxyphenyl)formamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164236675
• PubChem CID: 3503027

CALCULATED PROPERTIES

• Acid pKa: 3.501871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.524744
• LogD (pH = 7.4): 0.13981324
• Log P: 3.5146477
• Molar Refractivity: 84.622 cm^3
• Polarizability: 32.77631 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds