2-acetamido-4-(2-methoxyphenyl)butanoic acid

• ChemBase ID: 801421
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(C(CCc1c(cccc1)OC)NC(=O)C)O
• Canonical SMILES: COc1ccccc1CCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C13H17NO4/c1-9(15)14-11(13(16)17)8-7-10-5-3-4-6-12(10)18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: CBXNBCFWCOFCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-(2-methoxyphenyl)butanoic acid
• IUPAC Traditional name: 2-acetamido-4-(2-methoxyphenyl)butanoic acid
• Synonyms: 2-(ACETYLAMINO)-4-(2-METHOXYPHENYL)BUTANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8308456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4890518
• LogD (pH = 7.4): -2.0645862
• Log P: 1.183359
• Molar Refractivity: 65.6243 cm^3
• Polarizability: 25.649647 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%