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

• ChemBase ID: 24181
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(C(=O)NC(CC(C)C)C(=O)O)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: HHMXQTYZWQORAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)formamido]-4-methylpentanoic acid
• Synonyms: 2-(4-Methoxy-benzoylamino)-4-methyl-pentanoic acid

Database IDs

• CAS Number: 438581-55-6
• MDL Number: MFCD00433600
• PubChem SID: 160987488
• PubChem CID: 3144930

CALCULATED PROPERTIES

• Acid pKa: 3.5034847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20239674
• LogD (pH = 7.4): -1.1836017
• Log P: 2.1907487
• Molar Refractivity: 70.7484 cm^3
• Polarizability: 27.272007 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false