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1-Methyl Hydrogen D-Aspartate
CAS: 65414-78-0 | C5H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65414-78-0
Molecular Formula:
C5H9NO4
Molecular Mass:
147.13 g/mol
Names and Synonyms:
1-Methyl Hydrogen D-Aspartate
D-Aspartic acid, 1-methyl ester
1-Methyl hydrogen D-aspartate
Identifiers:
SMILES:
COC(=O)[C@H](N)CC(=O)O
InChI:
InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m1/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 | 147.13 g/mol | CAS Common Chemistry |
| 147.13000000000002 g/mol | RDKit | |
| 147.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWWBMHIMADRNIK-GSVOUGTGSA-N | CAS Common Chemistry |
| Name | 1-Methyl hydrogen D-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -1.0385999999999993 | RDKit |
| Molar Refractivity | 32.24419999999999 | RDKit |
