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1-(1,1-Dimethylethyl) Hydrogen L-Glutamate
CAS: 45120-30-7 | C9H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
45120-30-7
Molecular Formula:
C9H17NO4
Molecular Mass:
203.24 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) Hydrogen L-Glutamate
L-Glutamic acid, 1-(1,1-dimethylethyl) ester
1-(1,1-Dimethylethyl) hydrogen L-glutamate
α-tert-Butyl L-glutamate
L-Glutamic acid α-tert-butyl ester
L-Glutamic acid tert-butyl ester
(S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid
(4S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@@H](N)CCC(=O)O
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
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 | 203.24 g/mol | CAS Common Chemistry |
| 203.23799999999994 g/mol | RDKit | |
| 203.115758024 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 |
| Molar Refractivity | 50.690200000000026 | RDKit |
