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

• ChemBase ID: 236667
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(C(=O)O)(CNC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H23NO4/c1-8(2)6-9(10(14)15)7-13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)
• InChIKey: WWKOREWJYZNXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11973912
• PubChem SID: 164292577
• PubChem CID: 12112523

CALCULATED PROPERTIES

• Acid pKa: 4.6616483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4044683
• LogD (pH = 7.4): -0.37324864
• Log P: 2.3007772
• Molar Refractivity: 63.9009 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%