2-[(4-methoxyphenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 228397
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N(C(=O)c1ccc(cc1)OC)C(C(=O)O)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-4-6-10(18-3)7-5-9/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: GCNXSZNMYYPFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-(4-Methoxy-benzoylamino)-3-methyl-butyric acid

Database IDs

• CAS Number: 93709-65-0
• MDL Number: MFCD00699933
• PubChem SID: 164284307
• PubChem CID: 5194692

CALCULATED PROPERTIES

• Acid pKa: 3.4112108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25278306
• LogD (pH = 7.4): -1.5759388
• Log P: 1.8241336
• Molar Refractivity: 66.0704 cm^3
• Polarizability: 25.440102 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%