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Molecule
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
Identifiers
CAS Registry Number
32677-01-3
SMILES
CC(C)(C)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C.Cl
InChI Key
LFEYMWCCUAOUKZ-FVGYRXGTSA-N
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
Names and Synonyms
- L-Glutamic Acid, 1,5-Bis(1,1-Dimethylethyl) Ester, Hydrochloride (1:1) Systematic Name
- L-Glutamic acid, 1,5-bis(1,1-dimethylethyl) ester, hydrochloride (1:1) Synonym
- L-Glutamic acid, bis(1,1-dimethylethyl) ester, hydrochloride Synonym
- Glutamic acid, di-tert-butyl ester, hydrochloride, L- Synonym
- L-Glutamic acid di-tert-butyl ester hydrochloride Synonym
- Di-tert-butyl glutamate hydrochloride Synonym
- Di-tert-butyl L-glutamate hydrochloride Synonym
- Glutamic acid di-tert-butyl ester hydrochloride Synonym
- NSC 94681 Synonym
- Di-tert-butyl (S)-2-aminopentanedioate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.81 g/mol | CAS Common Chemistry |
| 295.80699999999996 g/mol | RDKit | |
| 295.807 g/mol | RDKit | |
| 295.804 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 295.155035992 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 |
|---|
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 = 295.81 g/mol. Edit any field — others recompute live.
