3,5-bis(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)benzoic acid

• ChemBase ID: 38767
• Molecular Formular: C41H36N2O8
• Molecular Mass: 684.73314
• Monoisotopic Mass: 684.24716612
• SMILES: c1c(cc(cc1OCCNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)OCCNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCOc1cc(OCCNC(=O)OCC2c3ccccc3c3c2cccc3)cc(c1)C(=O)O
• InChI: InChI=1S/C41H36N2O8/c44-39(45)26-21-27(48-19-17-42-40(46)50-24-37-33-13-5-1-9-29(33)30-10-2-6-14-34(30)37)23-28(22-26)49-20-18-43-41(47)51-25-38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-16,21-23,37-38H,17-20,24-25H2,(H,42,46)(H,43,47)(H,44,45)
• InChIKey: SSXQWLIYCZHPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)benzoic acid
• IUPAC Traditional name: 3,5-bis(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)benzoic acid
• Synonyms: 3,5-Bis[2-(Fmoc-amino)ethoxy]benzoic acid

Database IDs

• MDL Number: MFCD09750477
• PubChem SID: 161002074
• PubChem CID: 46737329

CALCULATED PROPERTIES

• Acid pKa: 3.601372
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.075541
• LogD (pH = 7.4): 3.627015
• Log P: 6.9695754
• Molar Refractivity: 190.2998 cm^3
• Polarizability: 75.831635 Å^3
• Polar Surface Area: 132.42 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false