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5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-Pentafluorophenyl) N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate
CAS: 86061-04-3 | C30H26F5NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86061-04-3
Molecular Formula:
C30H26F5NO6
Molecular Mass:
591.53 g/mol
Names and Synonyms:
5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-Pentafluorophenyl) N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate
L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) ester
L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) 1-(pentafluorophenyl) ester
5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate
N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid α-pentafluorophenyl γ-tert-butyl ester
Nα-Fmoc-L-glutamic acid γ-tert-butyl ester pentafluorophenyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C30H26F5NO6/c1-30(2,3)42-21(37)13-12-20(28(38)41-27-25(34)23(32)22(31)24(33)26(27)35)36-29(39)40-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,36,39)/t20-/m0/s1
Key Properties
Melting Point
119-120 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 591.53 g/mol | CAS Common Chemistry |
| 591.5290000000002 g/mol | RDKit | |
| 591.168028652 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)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H26F5NO6/c1-30(2,3)42-21(37)13-12-20(28(38)41-27-25(34)23(32)22(31)24(33)26(27)35)36-29(39)40-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,36,39)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIDYQYOPUBOMTR-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.42 Ų | RDKit |
| LogP | 6.521100000000004 | RDKit |
| Molar Refractivity | 140.47079999999994 | RDKit |
