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

• ChemBase ID: 294784
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: OC(=O)C(NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H15NO6/c20-16(21)15(17(22)23)19-18(24)25-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: JEHDYXCNIBCDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanedioic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanedioic acid
• Synonyms: 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)malonic acid

Database IDs

• CAS Number: 296261-32-0
• MDL Number: MFCD09841915
• PubChem SID: 180680315
• PubChem CID: 17903764

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8708931
• LogD (pH = 7.4): -3.0563157
• Log P: 2.470871
• Molar Refractivity: 86.0633 cm^3
• Polarizability: 34.53966 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.3813632

PROPERTIES

Product Information

• Purity: 95+%