3-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 278035
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(NC(CC(=O)O)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(CC(=O)O)(C)C
• InChI: InChI=1S/C10H19NO4/c1-9(2,3)15-8(14)11-10(4,5)6-7(12)13/h6H2,1-5H3,(H,11,14)(H,12,13)
• InChIKey: LHJVMOIOTPJSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: 3-(tert-Butoxycarbonylamino)-3-methylbutanoic acid; 3-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid; 3-((tert-Butoxycarbonyl)aMino)-3-Methylbutanoic acid

Database IDs

• CAS Number: 129765-95-3
• MDL Number: MFCD09031500
• PubChem SID: 164333945
• PubChem CID: 10376046

CALCULATED PROPERTIES

• Acid pKa: 4.588321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31794685
• LogD (pH = 7.4): -1.4574611
• Log P: 1.2787863
• Molar Refractivity: 54.6328 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%; 95+%; 97%