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Molecule
1-(1,1-Dimethylethyl) Hydrogen L-Glutamate
CAS: 45120-30-7 · C9H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 45120-30-7
- Molecular Formula
- C9H17NO4
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
45120-30-7
SMILES
CC(C)(C)OC(=O)[C@@H](N)CCC(=O)O
InChI Key
QVAQMUAKTNUNLN-LURJTMIESA-N
InChI
InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) Hydrogen L-Glutamate Systematic Name
- L-Glutamic acid, 1-(1,1-dimethylethyl) ester Synonym
- 1-(1,1-Dimethylethyl) hydrogen L-glutamate Synonym
- α-tert-Butyl L-glutamate Synonym
- L-Glutamic acid α-tert-butyl ester Synonym
- L-Glutamic acid tert-butyl ester Synonym
- (S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid Synonym
- (4S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.23799999999994 g/mol | RDKit | |
| 203.238 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(N)C(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVAQMUAKTNUNLN-LURJTMIESA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) hydrogen L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | 0.5201999999999996 | RDKit |
| 0.5202 | RDKit | |
| Molar Refractivity | 50.690200000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 203.115758024 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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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 = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO4.
