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

• ChemBase ID: 39271
• Molecular Formular: C40H32N2O7
• Molecular Mass: 652.69128
• Monoisotopic Mass: 652.22095137
• SMILES: c1ccc(c(c1)C(=O)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)c1ccccc1NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C40H32N2O7/c43-37(21-36(38(44)45)42-40(47)49-23-34-30-17-7-3-13-26(30)27-14-4-8-18-31(27)34)32-19-9-10-20-35(32)41-39(46)48-22-33-28-15-5-1-11-24(28)25-12-2-6-16-29(25)33/h1-20,33-34,36H,21-23H2,(H,41,46)(H,42,47)(H,44,45)
• InChIKey: PKBRJSWAIFTNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid
• Synonyms: Di-Fmoc-2-amino-3-(2-aminobenzoyl) propionic acid

Database IDs

• MDL Number: MFCD04974542
• PubChem SID: 161002578
• PubChem CID: 46737451

CALCULATED PROPERTIES

• Acid pKa: 3.363999
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.0786777
• LogD (pH = 7.4): 3.7888942
• Log P: 7.2006364
• Molar Refractivity: 183.9286 cm^3
• Polarizability: 72.71277 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false