2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(oxan-4-yl)acetic acid

• ChemBase ID: 813174
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C(C(=O)O)(C1CCOCC1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1CCOCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO5/c24-21(25)20(14-9-11-27-12-10-14)23-22(26)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
• InChIKey: WNRMJMFKNFPDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(oxan-4-yl)acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(oxan-4-yl)acetic acid
• Synonyms: 2-([(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO)-2-(OXAN-4-YL)ACETIC ACID

Database IDs

• CAS Number: 553643-51-9

CALCULATED PROPERTIES

• Acid pKa: 3.7709627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3800509
• LogD (pH = 7.4): -0.16518128
• Log P: 3.110296
• Molar Refractivity: 103.122 cm^3
• Polarizability: 41.32508 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%