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

• ChemBase ID: 139839
• Molecular Formular: C45H33F5N2O5
• Molecular Mass: 776.745936
• Monoisotopic Mass: 776.23096327
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NC(=O)CC[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)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C45H33F5N2O5/c46-37-38(47)40(49)42(41(50)39(37)48)57-43(54)35(51-44(55)56-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-36(53)52-45(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,51,55)(H,52,53)/t35-/m0/s1
• InChIKey: OLYKAAWLZTVISS-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(triphenylmethylcarbamoyl)butanoate
• Synonyms: Nα-Fmoc-Nγ-trityl-L-glutamine pentafluorophenyl ester; Fmoc-Gln(Trt)-OPfp; Nα-Fmoc-Nγ-三苯甲基-L-谷氨酰胺五氟苯酯

Database IDs

• CAS Number: 132388-65-9
• MDL Number: MFCD00800874
• PubChem SID: 24881563; 162234087
• PubChem CID: 11297250

CALCULATED PROPERTIES

• Acid pKa: 9.854731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 9.7832
• LogD (pH = 7.4): 9.781869
• Log P: 9.783217
• Molar Refractivity: 202.7653 cm^3
• Polarizability: 77.653984 Å^3
• Polar Surface Area: 93.73 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: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C45H33F5N2O5

DETAILS

Sigma Aldrich - 59523

Packaging
1 g in poly tube
5 g in poly bottle