2-{[(tert-butoxy)carbonyl]amino}-3-fluoro-3-methylbutanoic acid

• ChemBase ID: 38523
• Molecular Formular: C10H18FNO4
• Molecular Mass: 235.2526232
• Monoisotopic Mass: 235.12198628
• SMILES: C(C(C(=O)O)NC(=O)OC(C)(C)C)(C)(F)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(F)(C)C)C(=O)O
• InChI: InChI=1S/C10H18FNO4/c1-9(2,3)16-8(15)12-6(7(13)14)10(4,5)11/h6H,1-5H3,(H,12,15)(H,13,14)
• InChIKey: OFCALSFZTOBZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-fluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-fluoro-3-methylbutanoic acid
• Synonyms: Boc-3-fluoro-DL-valine

Database IDs

• MDL Number: MFCD02682473
• PubChem SID: 161001830
• PubChem CID: 46737272

CALCULATED PROPERTIES

• Acid pKa: 4.1173215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.057496883
• LogD (pH = 7.4): -1.633252
• Log P: 1.4547195
• Molar Refractivity: 54.2789 cm^3
• Polarizability: 21.4581 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false