2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})heptanedioic acid

• ChemBase ID: 38718
• Molecular Formular: C37H34N2O8
• Molecular Mass: 634.67446
• Monoisotopic Mass: 634.23151606
• SMILES: C(CCCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H34N2O8/c40-34(41)32(38-36(44)46-20-30-26-14-5-1-10-22(26)23-11-2-6-15-27(23)30)18-9-19-33(35(42)43)39-37(45)47-21-31-28-16-7-3-12-24(28)25-13-4-8-17-29(25)31/h1-8,10-17,30-33H,9,18-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,43)
• InChIKey: CLIICLOTPVVZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})heptanedioic acid
• IUPAC Traditional name: 2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})heptanedioic acid
• Synonyms: Di-Fmoc-2,6-diaminoheptanedioic acid (mixture of isomers)

Database IDs

• MDL Number: MFCD02682434
• PubChem SID: 161002025
• PubChem CID: 46737307

CALCULATED PROPERTIES

• Acid pKa: 3.2031865
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3034823
• LogD (pH = 7.4): -0.49325478
• Log P: 6.2273846
• Molar Refractivity: 171.799 cm^3
• Polarizability: 69.10007 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false