(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 809050
• Molecular Formular: C13H16FNO4
• Molecular Mass: 269.2688432
• Monoisotopic Mass: 269.10633622
• SMILES: [C@@H](C(=O)O)(c1cc(ccc1)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
• InChIKey: BMSUXJZKOGWPGP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](3-fluorophenyl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(3-FLUOROPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6469495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5737071
• LogD (pH = 7.4): -0.902322
• Log P: 2.4237533
• Molar Refractivity: 65.4507 cm^3
• Polarizability: 25.413647 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%