pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 152554
• Molecular Formular: C27H22F5NO4
• Molecular Mass: 519.459896
• Monoisotopic Mass: 519.14689929
• SMILES: CC(C)C[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C27H22F5NO4/c1-13(2)11-19(26(34)37-25-23(31)21(29)20(28)22(30)24(25)32)33-27(35)36-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,33,35)/t19-/m0/s1
• InChIKey: NTQJCLLWLHKJLU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoate
• Synonyms: Fmoc-L-leucine pentafluorophenyl ester; Fmoc-Leu-OPfp; Fmoc-L-亮氨酸五氟苯基酯

Database IDs

• CAS Number: 86060-88-0
• MDL Number: MFCD00065658
• Beilstein Number: 4731726
• PubChem SID: 162246699; 24871034
• PubChem CID: 13585944

CALCULATED PROPERTIES

• Acid pKa: 10.6984825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.816787
• LogD (pH = 7.4): 6.816596
• Log P: 6.8167896
• Molar Refractivity: 123.8794 cm^3
• Polarizability: 47.85745 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• 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%
• Empirical Formula (Hill Notation): C27H22F5NO4

DETAILS

Sigma Aldrich - 47468

Packaging
5 g in poly bottle