pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 152362
• Molecular Formular: C26H20F5NO4
• Molecular Mass: 505.433316
• Monoisotopic Mass: 505.13124923
• SMILES: CC(C)[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H20F5NO4/c1-12(2)23(25(33)36-24-21(30)19(28)18(27)20(29)22(24)31)32-26(34)35-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,23H,11H2,1-2H3,(H,32,34)/t23-/m0/s1
• InChIKey: TZEGAVSWQUEHAQ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoate
• Synonyms: Fmoc-L-valine pentafluorophenyl ester; Fmoc-Val-OPfp; Fmoc-Val-OPfp; Fmoc-L-缬氨酸五氟苯酯

Database IDs

• CAS Number: 86060-87-9
• MDL Number: MFCD00065687
• Beilstein Number: 3640481
• PubChem SID: 24871075; 162246507
• PubChem CID: 2733281

CALCULATED PROPERTIES

• Acid pKa: 10.616749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4501715
• LogD (pH = 7.4): 6.449941
• Log P: 6.4501743
• Molar Refractivity: 119.2014 cm^3
• Polarizability: 46.038067 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C26H20F5NO4