2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylbutanoic acid

• ChemBase ID: 801380
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(C(C(C)C)NOC(=O)C(C)(C)C)O
• Canonical SMILES: CC(C(C(=O)O)NOC(=O)C(C)(C)C)C
• InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-15-9(14)10(3,4)5/h6-7,11H,1-5H3,(H,12,13)
• InChIKey: GHCNUTTWEUVFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylbutanoic acid
• Synonyms: 2-([(2,2-DIMETHYLPROPANOYL)OXY]AMINO)-3-METHYLBUTANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.459333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1330947
• LogD (pH = 7.4): -0.5966001
• Log P: 2.0653412
• Molar Refractivity: 64.6042 cm^3
• Polarizability: 22.009537 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%