3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 39449
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: CC(C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: OC(=O)CC(C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-13(2)19(11-20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: KFDMTAMWOIQTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• Synonyms: Fmoc-DL-beta-leucine

Database IDs

• MDL Number: MFCD01863209
• PubChem SID: 161002756
• PubChem CID: 4574699

CALCULATED PROPERTIES

• Acid pKa: 4.3697867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8581085
• LogD (pH = 7.4): 1.1065279
• Log P: 4.017636
• Molar Refractivity: 98.197 cm^3
• Polarizability: 39.52138 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