2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(oxan-4-yl)propanoic acid

• ChemBase ID: 813175
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: C(=O)(C(CC1CCOCC1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(NC(C(=O)O)CC1CCOCC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO5/c25-22(26)21(13-15-9-11-28-12-10-15)24-23(27)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21H,9-14H2,(H,24,27)(H,25,26)
• InChIKey: GHWBOWNFASFNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(oxan-4-yl)propanoic acid
• Synonyms: 2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(TETRAHYDRO-PYRAN-4-YL)-PROPIONIC ACID

Database IDs

• CAS Number: 494210-66-1

CALCULATED PROPERTIES

• Acid pKa: 3.8242888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7981709
• LogD (pH = 7.4): 0.22585133
• Log P: 3.4769108
• Molar Refractivity: 107.8 cm^3
• Polarizability: 43.166004 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%