2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-fluoro-3-methylbutanoic acid

• ChemBase ID: 38617
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C)(F)C
• Canonical SMILES: O=C(NC(C(F)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H20FNO4/c1-20(2,21)17(18(23)24)22-19(25)26-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17H,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: DYIMQSXNKQSKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-fluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-fluoro-3-methylbutanoic acid
• Synonyms: Fmoc-3-fluoro-DL-valine

Database IDs

• MDL Number: MFCD02682474
• PubChem SID: 161001924
• PubChem CID: 22892800

CALCULATED PROPERTIES

• Acid pKa: 3.9729853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.051216
• LogD (pH = 7.4): 0.4122905
• Log P: 3.5866506
• Molar Refractivity: 93.4857 cm^3
• Polarizability: 37.370235 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false