2-(2-methoxyacetamido)propanoic acid

• ChemBase ID: 45646
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(C(NC(=O)COC)C)O
• Canonical SMILES: CC(C(=O)O)NC(=O)COC
• InChI: InChI=1S/C6H11NO4/c1-4(6(9)10)7-5(8)3-11-2/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: ZYAUFQSPAQSBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyacetamido)propanoic acid
• IUPAC Traditional name: 2-(2-methoxyacetamido)propanoic acid
• Synonyms: N-(2-Methoxyacetyl)alanine; 2-[(methoxyacetyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09046076
• PubChem SID: 162050409
• PubChem CID: 16773712

CALCULATED PROPERTIES

• Acid pKa: 3.7842057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6514378
• LogD (pH = 7.4): -4.203551
• Log P: -0.93398625
• Molar Refractivity: 36.3945 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.34

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%