pentafluorophenyl (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate

• ChemBase ID: 152620
• Molecular Formular: C32H31F5N2O6
• Molecular Mass: 634.590356
• Monoisotopic Mass: 634.21022782
• SMILES: CC(C)(C)OC(=O)NCCCC[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)CCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H31F5N2O6/c1-32(2,3)45-30(41)38-15-9-8-14-22(29(40)44-28-26(36)24(34)23(33)25(35)27(28)37)39-31(42)43-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,38,41)(H,39,42)/t22-/m0/s1
• InChIKey: HLNVSYQQDWNJRI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate
• Synonyms: Nα-Fmoc-Nε-Boc-L-lysine pentafluorophenyl ester; Nε-Boc-Nα-Fmoc-L-lysine pentafluorophenyl ester; Fmoc-Lys(Boc)-OPfp; Nα-芴甲氧羰基-Nε-叔丁氧羰基-L-赖氨酸五氟苯酯; Nε-Boc-Nα-Fmoc-L-赖氨酸五氟苯酯

Database IDs

• CAS Number: 86060-98-2
• MDL Number: MFCD00065661
• Beilstein Number: 3582983
• PubChem SID: 24871012; 162246764
• PubChem CID: 11146634

CALCULATED PROPERTIES

• Acid pKa: 10.73091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.9228735
• LogD (pH = 7.4): 6.9226966
• Log P: 6.922876
• Molar Refractivity: 152.391 cm^3
• Polarizability: 59.023754 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 14
• 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: -20°C

Product Information

• Purity: ≥96.0% (TLC)
• Empirical Formula (Hill Notation): C32H31F5N2O6