Back to Search
4-(1,1-Dimethylethyl) Hydrogen L-Aspartate
CAS: 3057-74-7 | C8H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3057-74-7
Molecular Formula:
C8H15NO4
Molecular Mass:
189.21 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl) Hydrogen L-Aspartate
L-Aspartic acid, 4-(1,1-dimethylethyl) ester
Aspartic acid, 4-tert-butyl ester
4-(1,1-Dimethylethyl) hydrogen L-aspartate
L-Aspartic acid 4-tert-butyl ester
β-tert-Butyl L-aspartate
β-tert-Butyl aspartate
Aspartic acid β-tert-butyl ester
L-Aspartic acid β-tert-butyl ester
(S)-2-Amino-4-tert-butoxy-4-oxobutanoic acid
(2S)-2-Amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
(2S)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)C[C@H](N)C(=O)O
InChI:
InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1
Key Properties
Melting Point
189-190 °C @ Solvent: Methanol, Diethyl ether
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 | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MXWMFBYWXMXRPD-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl) hydrogen L-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | 0.13010000000000016 | RDKit |
| Molar Refractivity | 46.073200000000014 | RDKit |
