3-(2-methoxyacetamido)propanoic acid

• ChemBase ID: 45651
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(CCNC(=O)COC)O
• Canonical SMILES: COCC(=O)NCCC(=O)O
• InChI: InChI=1S/C6H11NO4/c1-11-4-5(8)7-3-2-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
• InChIKey: RZVGQXWCUUEODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyacetamido)propanoic acid
• IUPAC Traditional name: 3-(2-methoxyacetamido)propanoic acid
• Synonyms: 3-[(methoxyacetyl)amino]propanoic acid; N-(2-Methoxyacetyl)-beta-alanine; 3-(2-methoxyacetamido)propanoic acid

Database IDs

• MDL Number: MFCD09050610
• PubChem SID: 162050414
• PubChem CID: 16778137

CALCULATED PROPERTIES

• Acid pKa: 4.2373805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5491118
• LogD (pH = 7.4): -4.273415
• Log P: -1.2657378
• Molar Refractivity: 36.6 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.945

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds