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

• ChemBase ID: 234045
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(NC(C(=O)O)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: YQZIPACKUSZTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(2-methoxyphenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-[(2-methoxybenzoyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD02209498
• PubChem SID: 164289955
• PubChem CID: 3501228

CALCULATED PROPERTIES

• Acid pKa: 3.6298907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04239882
• LogD (pH = 7.4): -1.5082468
• Log P: 1.8241336
• Molar Refractivity: 66.0704 cm^3
• Polarizability: 25.442703 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 129°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%