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

• ChemBase ID: 233512
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)NCCC(=O)O)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-16-9-5-3-2-4-8(9)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: SAXZUBJYBCFOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00450167
• PubChem SID: 164289422
• PubChem CID: 2306682

CALCULATED PROPERTIES

• Acid pKa: 3.907932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9931689
• LogD (pH = 7.4): -2.604591
• Log P: 0.60488695
• Molar Refractivity: 57.2803 cm^3
• Polarizability: 21.785124 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%