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Molecule
N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-(Triphenylmethyl)-L-Glutamine 2,3,4,5,6-Pentafluorophenyl Ester
CAS: 132388-65-9 · C45H33F5N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132388-65-9
- Molecular Formula
- C45H33F5N2O5
- Molecular Mass
- 776.76 g/mol
Identifiers
CAS Registry Number
132388-65-9
SMILES
O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H](CCC(O)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
OLYKAAWLZTVISS-DHUJRADRSA-N
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
Names and Synonyms
- N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-(Triphenylmethyl)-L-Glutamine 2,3,4,5,6-Pentafluorophenyl Ester Systematic Name
- N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-L-glutamine 2,3,4,5,6-pentafluorophenyl ester Synonym
- L-Glutamine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-, 2,3,4,5,6-pentafluorophenyl ester Synonym
- L-Glutamine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-, pentafluorophenyl ester Synonym
- Fmoc-Gln(Trt)-OPfp Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 776.76 g/mol | CAS Common Chemistry |
| 776.758 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)OC=4C(F)=C(F)C(F)=C(F)C4F)CCC(=O)NC(C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OLYKAAWLZTVISS-DHUJRADRSA-N | CAS Common Chemistry |
| Name | N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-L-glutamine 2,3,4,5,6-pentafluorophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 100.71000000000001 Ų | RDKit |
| 100.71 Ų | RDKit | |
| LogP | 10.127999999999997 | RDKit |
| 10.128 | RDKit | |
| Molar Refractivity | 203.8975999999995 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 776.230963256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 776.76 g/mol. Edit any field — others recompute live.
