2-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)acetic acid

• ChemBase ID: 39276
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1ccc(cc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c25-22(26)13-15-6-5-7-16(12-15)24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
• InChIKey: DFSRRXZHWJUCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)acetic acid
• IUPAC Traditional name: (3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)acetic acid
• Synonyms: 3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzeneacetic Acid; 3-(Fmoc-amino)phenylacetic Acid; Fmoc-(3-aminophenyl)acetic acid

Database IDs

• CAS Number: 186320-08-1
• MDL Number: MFCD02682314
• PubChem SID: 161002583
• PubChem CID: 17040110

CALCULATED PROPERTIES

• Acid pKa: 3.856692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0064232
• LogD (pH = 7.4): 1.4184583
• Log P: 4.6538863
• Molar Refractivity: 106.8646 cm^3
• Polarizability: 41.73864 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - F620825

A useful synthetic intermediate.