4-{[4-(propan-2-yl)phenyl]formamido}butanoic acid

• ChemBase ID: 280022
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(c1ccc(cc1)C(C)C)NCCCC(=O)O
• Canonical SMILES: CC(c1ccc(cc1)C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C14H19NO3/c1-10(2)11-5-7-12(8-6-11)14(18)15-9-3-4-13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: KYOFJYZVRXJUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(propan-2-yl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: 4-[(4-isopropylphenyl)formamido]butanoic acid
• Synonyms: 4-[(4-isopropylbenzoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD08445214
• PubChem SID: 180665553
• PubChem CID: 16228623

CALCULATED PROPERTIES

• Acid pKa: 4.1659737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9452771
• LogD (pH = 7.4): -0.7600968
• Log P: 2.2962286
• Molar Refractivity: 69.7629 cm^3
• Polarizability: 26.49317 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%