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Molecule
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
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Basic Information
- CAS Registry Number
- 86061-04-3
- Molecular Formula
- C30H26F5NO6
- Molecular Mass
- 591.53 g/mol
Identifiers
CAS Registry Number
86061-04-3
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 Key
AIDYQYOPUBOMTR-FQEVSTJZSA-N
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
Names and Synonyms
- 5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-Pentafluorophenyl) N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate Systematic Name
- L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) ester Synonym
- L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) 1-(pentafluorophenyl) ester Synonym
- 5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate Synonym
- N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid α-pentafluorophenyl γ-tert-butyl ester Synonym
- Nα-Fmoc-L-glutamic acid γ-tert-butyl ester pentafluorophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 591.53 g/mol | CAS Common Chemistry |
| 591.5290000000002 g/mol | RDKit | |
| 591.529 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 |
| 6.5211 | RDKit | |
| 6.2 | chempirical lib | |
| Molar Refractivity | 140.47079999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 591.168028652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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 = 591.53 g/mol. Edit any field — others recompute live.
