(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoic acid

• ChemBase ID: 809318
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: N([C@H](Cc1c(cc(cc1)F)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
• InChIKey: JNELGIOSRKVOJY-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(2,4-difluorophenyl)propanoic acid
• Synonyms: BOC-2,4-DIFLUORO-D-PHENYLALANINE

Database IDs

• CAS Number: 167993-24-0

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.612348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9716717
• LogD (pH = 7.4): -0.4835772
• Log P: 2.8551164
• Molar Refractivity: 70.4221 cm^3
• Polarizability: 27.0317 Å^3
• Polar Surface Area: 75.63 Å^2

PROPERTIES

Product Information

• Purity: 98%