3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoic acid

• ChemBase ID: 163365
• Molecular Formular: C12H25NO4Si
• Molecular Mass: 275.4167
• Monoisotopic Mass: 275.15528482
• SMILES: C(=O)(CC(CC(=O)O)O[Si](C(C)(C)C)(C)C)NC
• Canonical SMILES: CNC(=O)CC(O[Si](C(C)(C)C)(C)C)CC(=O)O
• InChI: InChI=1S/C12H25NO4Si/c1-12(2,3)18(5,6)17-9(8-11(15)16)7-10(14)13-4/h9H,7-8H2,1-6H3,(H,13,14)(H,15,16)
• InChIKey: PIWZJBMLFTWCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoic acid
• IUPAC Traditional name: 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoic acid
• Synonyms: 3-[(1,1-Dimethylethyl)dimethylsilyloxy]-5-(1-methylamino)-5-oxopentanoic Acid; 3-(tert-Butyldimethylsilyloxy)-5-(1-methylamino)-5-oxopentanoic Acid

Database IDs

• CAS Number: 1076199-66-0
• PubChem SID: 162257500
• PubChem CID: 46780943

CALCULATED PROPERTIES

• Acid pKa: 4.4987936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15511696
• LogD (pH = 7.4): -1.6383394
• Log P: 1.1967
• Molar Refractivity: 66.0665 cm^3
• Polarizability: 28.238125 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid