2-({[(tert-butoxy)carbonyl]amino}methyl)-2-methylbutanoic acid

• ChemBase ID: 241715
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(C(=O)O)(CNC(=O)OC(C)(C)C)(CC)C
• Canonical SMILES: CCC(C(=O)O)(CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-6-11(5,8(13)14)7-12-9(15)16-10(2,3)4/h6-7H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: SEUXPDHPZUFZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565903
• PubChem SID: 164297625
• PubChem CID: 71756848

CALCULATED PROPERTIES

• Acid pKa: 4.5636024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1423379
• LogD (pH = 7.4): -0.63165617
• Log P: 2.1252038
• Molar Refractivity: 59.2523 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%