(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid

• ChemBase ID: 807674
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: C(=O)(C[C@H](c1cc(cc(c1)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1cc(F)cc(c1)F)CC(=O)O
• InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
• InChIKey: RYCRCZJICXQXBP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
• Synonyms: (R)-3-TERT-BUTOXYCARBONYLAMINO-3-(3,5-DIFLUORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.047045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1869086
• LogD (pH = 7.4): -0.48019072
• Log P: 2.6512787
• Molar Refractivity: 70.2914 cm^3
• Polarizability: 27.029505 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%