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

• ChemBase ID: 809135
• Molecular Formular: C13H15F2NO4
• Molecular Mass: 287.2593064
• Monoisotopic Mass: 287.09691441
• SMILES: [C@@H](C(=O)O)(NC(=O)OC(C)(C)C)c1c(c(ccc1)F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-5-4-6-8(14)9(7)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)/t10-/m1/s1
• InChIKey: YXEFULYARRZDPR-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(2,3-difluorophenyl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](2,3-difluorophenyl)acetic acid
• Synonyms: (2R)-2-(2,3-DIFLUOROPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]ACETIC ACID

Database IDs

• CAS Number: 1228542-33-3

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4123607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49070564
• LogD (pH = 7.4): -0.8333121
• Log P: 2.5664551
• Molar Refractivity: 65.6671 cm^3
• Polarizability: 25.216787 Å^3
• Polar Surface Area: 75.63 Å^2

PROPERTIES

Product Information

• Purity: 98%