2-[(2-ethoxyphenyl)formamido]propanoic acid

• ChemBase ID: 77420
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: N(C(=O)c1ccccc1OCC)C(C(=O)O)C
• Canonical SMILES: CCOc1ccccc1C(=O)NC(C(=O)O)C
• InChI: InChI=1S/C12H15NO4/c1-3-17-10-7-5-4-6-9(10)11(14)13-8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: XEDBKTJHOUEPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(2-ethoxyphenyl)formamido]propanoic acid
• Synonyms: N-(2-Ethoxybenzoyl)-DL-alanine; 2-[(2-Ethoxybenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09741707
• PubChem SID: 162042293
• PubChem CID: 16794885

CALCULATED PROPERTIES

• Acid pKa: 3.5492814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65080816
• LogD (pH = 7.4): -2.0666294
• Log P: 1.2934464
• Molar Refractivity: 61.8234 cm^3
• Polarizability: 23.612564 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant