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Molecule
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
Identifiers
CAS Registry Number
3057-74-7
SMILES
CC(C)(C)OC(=O)C[C@H](N)C(=O)O
InChI Key
MXWMFBYWXMXRPD-YFKPBYRVSA-N
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
Names and Synonyms
- 4-(1,1-Dimethylethyl) Hydrogen L-Aspartate Synonym
- L-Aspartic acid, 4-(1,1-dimethylethyl) ester Synonym
- Aspartic acid, 4-tert-butyl ester Synonym
- 4-(1,1-Dimethylethyl) hydrogen L-aspartate Synonym
- L-Aspartic acid 4-tert-butyl ester Synonym
- β-tert-Butyl L-aspartate Synonym
- β-tert-Butyl aspartate Synonym
- Aspartic acid β-tert-butyl ester Synonym
- L-Aspartic acid β-tert-butyl ester Synonym
- (S)-2-Amino-4-tert-butoxy-4-oxobutanoic acid Synonym
- (2S)-2-Amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid Synonym
- (2S)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.211 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 |
| 0.1301 | RDKit | |
| Molar Refractivity | 46.073200000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 189.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
