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

• ChemBase ID: 228358
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H16ClNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: GBFHNWPMWRSODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651794
• PubChem SID: 164284268
• PubChem CID: 4994387

CALCULATED PROPERTIES

• Acid pKa: 3.6336186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0895331
• LogD (pH = 7.4): -0.37855157
• Log P: 2.9524646
• Molar Refractivity: 69.09 cm^3
• Polarizability: 26.648365 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%