2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid

• ChemBase ID: 51218
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)Cc1occc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccco1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO5/c24-21(25)20(12-14-6-5-11-27-14)23-22(26)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)
• InChIKey: AJXDCHXGNUFBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid
• Synonyms: FMOC-DL-2-furylalanine

Database IDs

• CAS Number: 159611-02-6
• MDL Number: MFCD02094001
• PubChem SID: 162055981
• PubChem CID: 4584639

CALCULATED PROPERTIES

• Acid pKa: 4.012236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.035451
• LogD (pH = 7.4): 0.3811789
• Log P: 3.5331886
• Molar Refractivity: 101.6974 cm^3
• Polarizability: 40.452526 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%