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

• ChemBase ID: 38497
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C(CCCCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DSEDZIUESKRBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682634
• PubChem SID: 161001804
• PubChem CID: 46737266

CALCULATED PROPERTIES

• Acid pKa: 3.959929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3535562
• LogD (pH = 7.4): 1.7199447
• Log P: 4.9015455
• Molar Refractivity: 102.9041 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false