2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,4-dimethylpentanoic acid

• ChemBase ID: 38643
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: CC(CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: CC(CC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C)C
• InChI: InChI=1S/C22H25NO4/c1-14(2)12-22(3,20(24)25)23-21(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19H,12-13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: LKQDQIGTIVQHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,4-dimethylpentanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,4-dimethylpentanoic acid
• Synonyms: Fmoc-alpha-methyl-DL-leucine

Database IDs

• MDL Number: MFCD02682477
• PubChem SID: 161001950
• PubChem CID: 46737295

CALCULATED PROPERTIES

• Acid pKa: 3.9140084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1399972
• LogD (pH = 7.4): 1.5258955
• Log P: 4.732193
• Molar Refractivity: 102.964 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false