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

• ChemBase ID: 296411
• Molecular Formular: C45H33F5N2O5
• Molecular Mass: 776.745936
• Monoisotopic Mass: 776.23096327
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)/N=C/OCC[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)CCO/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C45H33F5N2O5/c46-37-38(47)40(49)42(41(50)39(37)48)57-43(53)36(52-44(54)56-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35)24-25-55-27-51-45(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,27,35-36H,24-26H2,(H,52,54)/t36-/m0/s1
• InChIKey: OWLVAAOPMFCGIM-BHVANESWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(triphenylmethyl)imino]methoxy}butanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(triphenylmethyl)imino]methoxy}butanoate
• Synonyms: Fmoc-Gln(Trt)-OPfp; N-alpha-Fmoc-N-gamma-trityl-L-glutamine pentafluorophenyl ester; N-α-Fmoc-N-γ-三苯甲基-L-谷氨酸五氟苯酯

Database IDs

• CAS Number: 132388-65-9
• MDL Number: MFCD00800874
• PubChem SID: 180681942
• PubChem CID: 73995095

CALCULATED PROPERTIES

• Acid pKa: 10.92263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.328377
• LogD (pH = 7.4): 10.328266
• Log P: 10.328382
• Molar Refractivity: 203.5488 cm^3
• Polarizability: 77.85495 Å^3
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 183-184°C
• Optical Rotation: -16 (c=1 in THF)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%