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

• ChemBase ID: 809314
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: N([C@@H](Cc1c(c(ccc1)F)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1cccc(c1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-10(12(18)19)7-8-5-4-6-9(15)11(8)16/h4-6,10H,7H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
• InChIKey: MMZBMRZQYLJCOE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 266360-64-9

CALCULATED PROPERTIES

• Acid pKa: 3.6127713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97208005
• LogD (pH = 7.4): -0.48342672
• Log P: 2.8551164
• Molar Refractivity: 70.4221 cm^3
• Polarizability: 27.029694 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%