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L-Glutamic Acid, 1,5-Bis(1,1-Dimethylethyl) Ester, Hydrochloride (1:1)
CAS: 32677-01-3 | C13H26ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32677-01-3
Molecular Formula:
C13H26ClNO4
Molecular Mass:
295.81 g/mol
Names and Synonyms:
L-Glutamic Acid, 1,5-Bis(1,1-Dimethylethyl) Ester, Hydrochloride (1:1)
L-Glutamic acid, 1,5-bis(1,1-dimethylethyl) ester, hydrochloride (1:1)
L-Glutamic acid, bis(1,1-dimethylethyl) ester, hydrochloride
Glutamic acid, di-tert-butyl ester, hydrochloride, L-
L-Glutamic acid di-tert-butyl ester hydrochloride
Di-tert-butyl glutamate hydrochloride
Di-tert-butyl L-glutamate hydrochloride
Glutamic acid di-tert-butyl ester hydrochloride
NSC 94681
Di-tert-butyl (S)-2-aminopentanedioate hydrochloride
Identifiers:
SMILES:
CC(C)(C)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C.Cl
InChI:
InChI=1S/C13H25NO4.ClH/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6;/h9H,7-8,14H2,1-6H3;1H/t9-;/m0./s1
Key Properties
Melting Point
133-135 °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 | 295.81 g/mol | CAS Common Chemistry |
| 295.80699999999996 g/mol | RDKit | |
| 295.155035992 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)CCC(N)C(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H25NO4.ClH/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6;/h9H,7-8,14H2,1-6H3;1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LFEYMWCCUAOUKZ-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 133-135 °C | CAS Common Chemistry |
| Name | L-Glutamic acid, 1,5-bis(1,1-dimethylethyl) ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 2.1991 | RDKit |
| Molar Refractivity | 76.14740000000005 | RDKit |
