4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylbutanoic acid

• ChemBase ID: 799787
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(C(CCNC(=O)OC(C)(C)C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(C(=O)O)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(15)12-7-6-11(4,5)8(13)14/h6-7H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: TWMVVJUXUMIAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylbutanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-2,2-dimethylbutanoic acid
• Synonyms: 4-(tert-butoxycarbonylamino)-2,2-dimethylbutanoic acid

Database IDs

• CAS Number: 153039-17-9

CALCULATED PROPERTIES

• Acid pKa: 4.5846763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0052173
• LogD (pH = 7.4): -0.77000237
• Log P: 1.9692963
• Molar Refractivity: 59.4063 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%