2-acetamido-4-methoxybutanoic acid

• ChemBase ID: 267046
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(C(NC(=O)C)CCOC)O
• Canonical SMILES: COCCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H13NO4/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: QDNPMZCNFBGKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-methoxybutanoic acid
• IUPAC Traditional name: 2-acetamido-4-methoxybutanoic acid
• Synonyms: 2-acetamido-4-methoxybutanoic acid

Database IDs

• MDL Number: MFCD16040120
• PubChem SID: 164322956
• PubChem CID: 23347655

CALCULATED PROPERTIES

• Acid pKa: 3.8919349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7171626
• LogD (pH = 7.4): -4.3214297
• Log P: -1.1036885
• Molar Refractivity: 41.1014 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -1.34

Product Information

• Purity: 95%