2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid

• ChemBase ID: 235882
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(C(CCc1ccc(cc1)OC)(N)C)O
• Canonical SMILES: COc1ccc(cc1)CCC(C(=O)O)(N)C
• InChI: InChI=1S/C12H17NO3/c1-12(13,11(14)15)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,13H2,1-2H3,(H,14,15)
• InChIKey: BWILITINEJQGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
• IUPAC Traditional name: 2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
• Synonyms: 2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid

Database IDs

• MDL Number: MFCD02662652
• PubChem SID: 164291792
• PubChem CID: 60954459

CALCULATED PROPERTIES

• Acid pKa: 2.001306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4653174
• LogD (pH = 7.4): -0.46697098
• Log P: -0.465288
• Molar Refractivity: 60.8938 cm^3
• Polarizability: 24.091845 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%