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

• ChemBase ID: 254549
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: MDXGYYOJGPFFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: 2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid

Database IDs

• CAS Number: 64727-35-1
• MDL Number: MFCD00076949
• PubChem SID: 164310459
• PubChem CID: 268473

CALCULATED PROPERTIES

• Acid pKa: 4.1984906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8473822
• LogD (pH = 7.4): -0.86698675
• Log P: 2.1674962
• Molar Refractivity: 59.0439 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: 85 - 87°C
• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%; 98%