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

• ChemBase ID: 38808
• Molecular Formular: C37H28N2O6
• Molecular Mass: 596.62802
• Monoisotopic Mass: 596.19473663
• SMILES: c1c(cc(cc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(Nc1cc(NC(=O)OCC2c3ccccc3c3c2cccc3)cc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H28N2O6/c40-35(41)22-17-23(38-36(42)44-20-33-29-13-5-1-9-25(29)26-10-2-6-14-30(26)33)19-24(18-22)39-37(43)45-21-34-31-15-7-3-11-27(31)28-12-4-8-16-32(28)34/h1-19,33-34H,20-21H2,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: VXSIWQPSWBKDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 248602-44-0
• MDL Number: MFCD02682247
• PubChem SID: 161002115
• PubChem CID: 18547302

CALCULATED PROPERTIES

• Acid pKa: 3.749456
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.965589
• LogD (pH = 7.4): 4.431743
• Log P: 7.7166133
• Molar Refractivity: 172.3122 cm^3
• Polarizability: 67.10228 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false