methyl 2-[(2E)-2-methylbut-2-enamido]acetate

• ChemBase ID: 178646
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(NC(=O)/C(=C/C)/C)C(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)/C(=C/C)/C
• InChI: InChI=1S/C8H13NO3/c1-4-6(2)8(11)9-5-7(10)12-3/h4H,5H2,1-3H3,(H,9,11)/b6-4+
• InChIKey: IFMXGUOYXDBGDS-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2E)-2-methylbut-2-enamido]acetate
• IUPAC Traditional name: methyl 2-[(2E)-2-methylbut-2-enamido]acetate
• Synonyms: N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine Methyl Ester; Tiglyl Glycine Methyl Ester

Database IDs

• CAS Number: 55649-53-1
• PubChem SID: 164234556
• PubChem CID: 5367753

CALCULATED PROPERTIES

• Acid pKa: 13.348723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35571772
• LogD (pH = 7.4): 0.35574284
• Log P: 0.3557436
• Molar Refractivity: 44.8946 cm^3
• Polarizability: 17.238598 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Water
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - T440105

Protected Tiglyl Glycine.