3-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 243260
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(NC(CC(=O)O)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(NC(CC(=O)O)(C)C)OCc1ccccc1
• InChI: InChI=1S/C13H17NO4/c1-13(2,8-11(15)16)14-12(17)18-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: LVFPDQUAUOUBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid
• Synonyms: 3-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid; 3-(((Benzyloxy)carbonyl)amino)-3-methylbutanoic acid

Database IDs

• CAS Number: 51219-55-7
• MDL Number: MFCD18206364
• PubChem SID: 164299170
• PubChem CID: 14551007

CALCULATED PROPERTIES

• Acid pKa: 4.2351665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66383797
• LogD (pH = 7.4): -1.0599234
• Log P: 1.9492997
• Molar Refractivity: 65.4398 cm^3
• Polarizability: 25.662024 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%; 95+%