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1,5-Dimethyl N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate
CAS: 59279-60-6 | C12H21NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59279-60-6
Molecular Formula:
C12H21NO6
Molecular Mass:
275.30 g/mol
Names and Synonyms:
1,5-Dimethyl N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate
L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1,5-dimethyl ester
L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, dimethyl ester
1,5-Dimethyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate
Dimethyl N-tert-butoxycarbonyl-L-glutamate
Boc-Glu(OMe)-OMe
Methyl (2S)-2-((tert-butoxycarbonyl)amino)-5-methoxy-5-oxopentanoate
N-tert-Butoxycarbonyl-L-glutamic acid dimethyl ester
Dimethyl (2S)-2-(tert-butoxycarbonylamino)pentanedioate
Dimethyl (S)-(N-tert-butoxycarbonyl)glutamate
(S)-Dimethyl 2-((tert-butoxycarbonyl)amino)pentanedioate
Dimethyl (2S)-2-(tert-butoxycarbonylamino)pentanedioate
Identifiers:
SMILES:
COC(=O)CC[C@H](N=C(O)OC(C)(C)C)C(=O)OC
InChI:
InChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1
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 | 275.30 g/mol | CAS Common Chemistry |
| 275.30100000000004 g/mol | RDKit | |
| 275.136887392 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNSPKWUAZQIIGZ-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,5-Dimethyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.42 Ų | RDKit |
| LogP | 1.2102999999999997 | RDKit |
| Molar Refractivity | 67.95580000000004 | RDKit |
