2-[(4-ethylphenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 279723
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N(C(=O)c1ccc(cc1)CC)C(C(=O)O)C(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: OPPMQFXQMJPMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethylphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-ethylphenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD03070672
• PubChem SID: 164335633
• PubChem CID: 2912948

CALCULATED PROPERTIES

• Acid pKa: 3.8052244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2426206
• LogD (pH = 7.4): -0.32019213
• Log P: 2.939795
• Molar Refractivity: 69.2494 cm^3
• Polarizability: 26.493855 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%