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

• ChemBase ID: 279902
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(C(NC(=O)OC(C)(C)C)(C)C)(C(=O)O)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(C(=O)O)(C)C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-10(2,3)17-9(16)13-12(6,7)11(4,5)8(14)15/h1-7H3,(H,13,16)(H,14,15)
• InChIKey: HKDLSKFRNMSGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21208387
• PubChem SID: 164335812
• PubChem CID: 65261507

CALCULATED PROPERTIES

• Acid pKa: 4.613182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4389657
• LogD (pH = 7.4): -0.33754045
• Log P: 2.3777869
• Molar Refractivity: 63.7083 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%