2-[(2,4-dichlorophenyl)formamido]-4-methylpentanoic acid

• ChemBase ID: 230852
• Molecular Formular: C13H15Cl2NO3
• Molecular Mass: 304.1691
• Monoisotopic Mass: 303.04289871
• SMILES: c1(C(=O)NC(C(=O)O)CC(C)C)c(cc(cc1)Cl)Cl
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C13H15Cl2NO3/c1-7(2)5-11(13(18)19)16-12(17)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: RKLNYXBGSUTCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)formamido]-4-methylpentanoic acid
• Synonyms: 2-(2,4-Dichloro-benzoylamino)-4-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD03237505
• PubChem SID: 164286762
• PubChem CID: 3575114

CALCULATED PROPERTIES

• Acid pKa: 3.4218578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4898424
• LogD (pH = 7.4): 0.15922031
• Log P: 3.5565093
• Molar Refractivity: 73.8948 cm^3
• Polarizability: 28.603134 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.508

Product Information

• Purity: 95%