methyl 4-{[(tert-butoxy)carbonyl]amino}-3-oxopentanoate

• ChemBase ID: 162522
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(C(=O)CC(=O)OC)(NC(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)CC(=O)C(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H19NO5/c1-7(8(13)6-9(14)16-5)12-10(15)17-11(2,3)4/h7H,6H2,1-5H3,(H,12,15)
• InChIKey: HMITWDFQTIEUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}-3-oxopentanoate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]-3-oxopentanoate
• Synonyms: Methyl 4-N-(tert-Butoxycarbonyl)amino-3-oxopentanoate; 4-(N-Boc-amino)-3-oxo-pentanoic Acid Methyl Ester

Database IDs

• CAS Number: 101669-78-7
• PubChem SID: 162256657
• PubChem CID: 11253601

CALCULATED PROPERTIES

• Acid pKa: 10.599386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.514464
• LogD (pH = 7.4): 1.5141933
• Log P: 1.2811341
• Molar Refractivity: 60.0346 cm^3
• Polarizability: 23.8425 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methasnol
• Apperance: Pale Yellow Solid
• Melting Point: 45-48°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Birch, O.M., et al.: J. Biol. Chem., 270, 19 (1995)