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

• ChemBase ID: 94647
• Molecular Formular: C13H16FNO4
• Molecular Mass: 269.2688432
• Monoisotopic Mass: 269.10633622
• SMILES: Fc1ccc(cc1)C(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: IEQBOUSLFRLKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](4-fluorophenyl)acetic acid
• Synonyms: 4-Fluorophenylglycine-N-Boc protected

Database IDs

• CAS Number: 142121-93-5
• MDL Number: MFCD02682471
• PubChem SID: 162081301
• PubChem CID: 21901296

CALCULATED PROPERTIES

• Acid pKa: 3.6468787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57363886
• LogD (pH = 7.4): -0.9023484
• Log P: 2.4237533
• Molar Refractivity: 65.4507 cm^3
• Polarizability: 25.413666 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant