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

• ChemBase ID: 237250
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(C(=O)O)(CNC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(=O)O)(C)C
• InChI: InChI=1S/C10H19NO4/c1-9(2,3)15-8(14)11-6-10(4,5)7(12)13/h6H2,1-5H3,(H,11,14)(H,12,13)
• InChIKey: LSZXQEWVQORQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-2,2-dimethylpropanoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylpropanoic acid; 3-((tert-Butoxycarbonyl)amino)-2,2-dimethylpropanoic acid

Database IDs

• CAS Number: 180181-02-6
• MDL Number: MFCD09952625
• PubChem SID: 164293160
• PubChem CID: 11790631

CALCULATED PROPERTIES

• Acid pKa: 4.5064316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64634806
• LogD (pH = 7.4): -1.123138
• Log P: 1.6806351
• Molar Refractivity: 54.6513 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: 116 - 118°C
• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%; 95+%