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Molecule
L-Glutamic Acid, 5-(1,1-Dimethylethyl) 1-Methyl Ester, Hydrochloride (1:1)
CAS: 6234-01-1 · C10H20ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6234-01-1
- Molecular Formula
- C10H20ClNO4
- Molecular Mass
- 253.73 g/mol
Identifiers
CAS Registry Number
6234-01-1
SMILES
COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.Cl
InChI Key
YIFPACFSZQWAQF-FJXQXJEOSA-N
InChI
InChI=1S/C10H19NO4.ClH/c1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;/h7H,5-6,11H2,1-4H3;1H/t7-;/m0./s1
Names and Synonyms
- L-Glutamic Acid, 5-(1,1-Dimethylethyl) 1-Methyl Ester, Hydrochloride (1:1) Synonym
- L-Glutamic acid, 5-(1,1-dimethylethyl) 1-methyl ester, hydrochloride (1:1) Synonym
- L-Glutamic acid, 5-(1,1-dimethylethyl) 1-methyl ester, hydrochloride Synonym
- Glutamic acid, 5-tert-butyl methyl ester, hydrochloride, L- Synonym
- Glutamic acid, 5-tert-butyl 1-methyl ester, hydrochloride Synonym
- L-Glutamic acid 5-tert-butyl methyl ester hydrochloride Synonym
- Methyl (S)-2-amino-5-(tert-butoxy)-5-oxopentanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.73 g/mol | CAS Common Chemistry |
| 253.726 g/mol | RDKit | |
| 253.723 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)CCC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4.ClH/c1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;/h7H,5-6,11H2,1-4H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YIFPACFSZQWAQF-FJXQXJEOSA-N | CAS Common Chemistry |
| Name | L-Glutamic acid, 5-(1,1-dimethylethyl) 1-methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.0303999999999998 | RDKit |
| 1.0304 | RDKit | |
| Molar Refractivity | 62.31840000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 253.1080858 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 253.73 g/mol. Edit any field — others recompute live.
