2-(2-phenoxyacetamido)propanoic acid

• ChemBase ID: 233085
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(C(NC(=O)COc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)NC(=O)COc1ccccc1
• InChI: InChI=1S/C11H13NO4/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: GKMBJDLBNSHJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23009-97-4
• MDL Number: MFCD00706950
• PubChem SID: 164288995
• PubChem CID: 2787611

CALCULATED PROPERTIES

• Acid pKa: 3.624205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1149633
• LogD (pH = 7.4): -2.5774002
• Log P: 0.75703883
• Molar Refractivity: 55.9032 cm^3
• Polarizability: 21.991035 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%