2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid

• ChemBase ID: 38498
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C(CCCCCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCCCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H27NO4/c1-2-3-4-5-14-21(22(25)26)24-23(27)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,2-5,14-15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: UUXKLESQZZGPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid
• Synonyms: Fmoc-2-aminooctanoic acid

Database IDs

• MDL Number: MFCD02094482
• PubChem SID: 161001805
• PubChem CID: 46737267

CALCULATED PROPERTIES

• Acid pKa: 4.0043945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.840851
• LogD (pH = 7.4): 2.1895702
• Log P: 5.346114
• Molar Refractivity: 107.5051 cm^3
• Polarizability: 43.20833 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false