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

• ChemBase ID: 38521
• Molecular Formular: C13H16FNO4
• Molecular Mass: 269.2688432
• Monoisotopic Mass: 269.10633622
• SMILES: c1ccc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1F)C(=O)O
• InChI: InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: IUFATHQIUYUCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](2-fluorophenyl)acetic acid
• Synonyms: Boc-2-fluoro-DL-phenylglycine; [(tert-Butoxycarbonyl)amino](2-fluorophenyl)acetic acid; 2-Fluoro-DL-phenylglycine, N-BOC protected

Database IDs

• CAS Number: 161330-30-9
• MDL Number: MFCD02682469
• PubChem SID: 161001828
• PubChem CID: 11402952

CALCULATED PROPERTIES

• Acid pKa: 3.6459465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5727388
• LogD (pH = 7.4): -0.9026968
• Log P: 2.4237533
• Molar Refractivity: 65.4507 cm^3
• Polarizability: 25.413477 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false