2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-fluoro-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39236
• Molecular Formular: C26H21FN2O4
• Molecular Mass: 444.4543432
• Monoisotopic Mass: 444.14853538
• SMILES: c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(F)cc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H21FN2O4/c27-16-9-10-23-21(12-16)15(13-28-23)11-24(25(30)31)29-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)
• InChIKey: GIFXTRKMFUWKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-fluoro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-fluoro-1H-indol-3-yl)propanoic acid
• Synonyms: Fmoc-5-fluoro-DL-tryptophan

Database IDs

• MDL Number: MFCD02682359
• PubChem SID: 161002543
• PubChem CID: 22309438

CALCULATED PROPERTIES

• Acid pKa: 3.9236429
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3601923
• LogD (pH = 7.4): 1.7418911
• Log P: 4.9431076
• Molar Refractivity: 120.499 cm^3
• Polarizability: 48.439224 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false