(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid

• ChemBase ID: 795905
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: N([C@H](Cc1cc(ccc1)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)F
• InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: FPCCREICRYPTTL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
• Synonyms: (R)-N-Boc-3-Fluorophenylalanine; BOC-3-FLUORO-D-PHENYLALANINE

Database IDs

• CAS Number: 114873-01-7; 114873-11-9

CALCULATED PROPERTIES

• Acid pKa: 3.8336127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0426761
• LogD (pH = 7.4): -0.5342092
• Log P: 2.7124143
• Molar Refractivity: 70.2057 cm^3
• Polarizability: 27.239302 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%