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

• ChemBase ID: 816175
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: N([C@H](Cc1c(cccc1)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: NTWUXBKUDXGMHV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(2-fluorophenyl)propanoic acid
• Synonyms: BOC-D-2-FLUOROPHENYLALANINE

Database IDs

• CAS Number: 114873-10-8

CALCULATED PROPERTIES

• Acid pKa: 3.8337796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0428373
• LogD (pH = 7.4): -0.5341293
• Log P: 2.7124143
• Molar Refractivity: 70.2057 cm^3
• Polarizability: 27.239216 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%