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5-(1,1-Dimethylethyl) Hydrogen L-Glutamate
CAS: 2419-56-9 | C9H17NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2419-56-9
Molecular Formula:
C9H17NO4
Molecular Mass:
203.24 g/mol
Names and Synonyms:
5-(1,1-Dimethylethyl) Hydrogen L-Glutamate
L-Glutamic acid, 5-(1,1-dimethylethyl) ester
Glutamic acid, 5-tert-butyl ester, L-
Glutamic acid, 5-tert-butyl ester
5-(1,1-Dimethylethyl) hydrogen L-glutamate
L-Glutamic acid 5-tert-butyl ester
Glutamic acid γ-tert-butyl ester
γ-tert-Butyl glutamate
L-Glutamic acid γ-tert-butyl ester
H-Glu(OtBu)-OH
L-Glu(O-tBu)-OH
γ-tert-Butyl L-glutamic acid
(2S)-2-Amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
(2S)-2-Amino-5-(tert-butoxy)-5-oxopentanoic acid
(2S)-2-Amino-5-tert-butoxy-5-oxopentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)CC[C@H](N)C(=O)O
InChI:
InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)/t6-/m0/s1
Key Properties
Boiling Point
110 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
168-169 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | 203.24 g/mol | CAS Common Chemistry |
| 203.23799999999997 g/mol | RDKit | |
| 203.115758024 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.992 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OIOAKXPMBIZAHL-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | 5-(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 | 0.5202 | RDKit |
| Molar Refractivity | 50.690200000000026 | RDKit |
