2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

• ChemBase ID: 240448
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)(NC(C(=O)O)CC(O)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)CC(O)(C)C)OCc1ccccc1
• InChI: InChI=1S/C14H19NO5/c1-14(2,19)8-11(12(16)17)15-13(18)20-9-10-6-4-3-5-7-10/h3-7,11,19H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: CNMGWLZAYOOPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• Synonyms: 2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD22565860
• PubChem SID: 164296358
• PubChem CID: 71756555

CALCULATED PROPERTIES

• Acid pKa: 3.8395023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36995187
• LogD (pH = 7.4): -1.9496942
• Log P: 1.294101
• Molar Refractivity: 71.6434 cm^3
• Polarizability: 28.153257 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%