2-[(phenoxycarbonyl)amino]propanoic acid

• ChemBase ID: 261285
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(NC(C(=O)O)C)Oc1ccccc1
• Canonical SMILES: CC(C(=O)O)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C10H11NO4/c1-7(9(12)13)11-10(14)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13)
• InChIKey: WVHCMNPROHSIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenoxycarbonyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(phenoxycarbonyl)amino]propanoic acid
• Synonyms: 2-[(phenoxycarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD11128994
• PubChem SID: 164317195
• PubChem CID: 23278897

CALCULATED PROPERTIES

• Acid pKa: 3.5200856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45497146
• LogD (pH = 7.4): -1.8519044
• Log P: 1.5173849
• Molar Refractivity: 51.3423 cm^3
• Polarizability: 20.15835 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%