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

• ChemBase ID: 156092
• Molecular Formular: C27H22F5NO4
• Molecular Mass: 519.459896
• Monoisotopic Mass: 519.14689929
• SMILES: CCCC[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CCCC[C@@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H22F5NO4/c1-2-3-12-19(26(34)37-25-23(31)21(29)20(28)22(30)24(25)32)33-27(35)36-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,33,35)/t19-/m0/s1
• InChIKey: PPORTZOERPWAMY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate
• Synonyms: Fmoc-L-norleucine pentafluorophenyl ester; Fmoc-Nle-OPfp; Fmoc-L-正亮氨酸五氟苯酯

Database IDs

• CAS Number: 121593-77-9
• MDL Number: MFCD00065667
• PubChem SID: 24871040; 162250230
• PubChem CID: 16213168

CALCULATED PROPERTIES

• Acid pKa: 10.700239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9743366
• LogD (pH = 7.4): 6.9741464
• Log P: 6.974339
• Molar Refractivity: 123.9318 cm^3
• Polarizability: 47.85745 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• 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: ≥96.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C27H22F5NO4