2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

• ChemBase ID: 131853
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC(C)(C)C(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)
• InChIKey: LRFZIPCTFBPFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• Synonyms: Boc-DL-α-tert-butyl-Gly; 2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

Database IDs

• CAS Number: 102185-35-3
• MDL Number: MFCD00057782
• PubChem SID: 162226130
• PubChem CID: 5046859

CALCULATED PROPERTIES

• Acid pKa: 4.191117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85178614
• LogD (pH = 7.4): -0.86059886
• Log P: 2.1788821
• Molar Refractivity: 58.764 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.499

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%