4-methyl-2-[(2-methylphenyl)formamido]pentanoic acid

• ChemBase ID: 230845
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C14H19NO3/c1-9(2)8-12(14(17)18)15-13(16)11-7-5-4-6-10(11)3/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: CEWWDXIXQSJKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(2-methylphenyl)formamido]pentanoic acid
• IUPAC Traditional name: 4-methyl-2-[(2-methylphenyl)formamido]pentanoic acid
• Synonyms: 4-Methyl-2-(2-methyl-benzoylamino)-pentanoic acid

Database IDs

• MDL Number: MFCD03965270
• PubChem SID: 164286755
• PubChem CID: 3299300

CALCULATED PROPERTIES

• Acid pKa: 4.0229735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3743893
• LogD (pH = 7.4): -0.28391188
• Log P: 2.8618412
• Molar Refractivity: 69.3264 cm^3
• Polarizability: 26.495592 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%