3-[(4-tert-butylphenyl)formamido]propanoic acid

• ChemBase ID: 232381
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(c1ccc(C(C)(C)C)cc1)NCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NCCC(=O)O
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)11-6-4-10(5-7-11)13(18)15-9-8-12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: HJOIFNWQEBIKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-tert-butylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-tert-butylphenyl)formamido]propanoic acid
• Synonyms: 3-(4-tert-Butyl-benzoylamino)-propionic acid

Database IDs

• MDL Number: MFCD02936746
• PubChem SID: 164288291
• PubChem CID: 2394039

CALCULATED PROPERTIES

• Acid pKa: 3.9820418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7808751
• LogD (pH = 7.4): -0.86167014
• Log P: 2.3076146
• Molar Refractivity: 69.483 cm^3
• Polarizability: 26.492374 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%