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

• ChemBase ID: 38533
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: CC(CC(C)(C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: CC(CC(C(=O)O)(NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C12H23NO4/c1-8(2)7-12(6,9(14)15)13-10(16)17-11(3,4)5/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
• InChIKey: GYOVBMLJVOOBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2,4-dimethylpentanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-2,4-dimethylpentanoic acid
• Synonyms: Boc-alpha-methyl-DL-leucine

Database IDs

• MDL Number: MFCD02682476
• PubChem SID: 161001840
• PubChem CID: 21866228

CALCULATED PROPERTIES

• Acid pKa: 4.2062616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.287501
• LogD (pH = 7.4): -0.42892408
• Log P: 2.6002622
• Molar Refractivity: 63.7572 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false