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

• ChemBase ID: 270709
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(NC(C(=O)O)(CCC)C)OCc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)(NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C14H19NO4/c1-3-9-14(2,12(16)17)15-13(18)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: CIOGKEQCFUQKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12689596
• PubChem SID: 164326619
• PubChem CID: 21847081

CALCULATED PROPERTIES

• Acid pKa: 3.9187763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3961539
• LogD (pH = 7.4): -0.22003308
• Log P: 2.9837565
• Molar Refractivity: 70.0156 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%