4-methyl-2-(phenylformamido)pentanoic acid

• ChemBase ID: 109057
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: CC(C)CC(NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: POLGZPYHEPOBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(phenylformamido)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(phenylformamido)pentanoic acid
• Synonyms: BENZOYL-DL-LEUCINE; N-Benzoyl-DL-leucine; 2-Benzamido-4-methylpentanoic acid

Database IDs

• CAS Number: 17966-67-5
• MDL Number: MFCD00038295
• PubChem SID: 162094782
• PubChem CID: 294887

CALCULATED PROPERTIES

• Acid pKa: 3.9168968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7590014
• LogD (pH = 7.4): -0.8563627
• Log P: 2.34842
• Molar Refractivity: 64.2852 cm^3
• Polarizability: 24.733837 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05209652

MP Biomedicals Rare Chemical collection