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L-Aspartic Acid, 4-Methyl Ester, Hydrochloride (1:1)
CAS: 16856-13-6 | C5H10ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16856-13-6
Molecular Formula:
C5H10ClNO4
Molecular Mass:
183.59 g/mol
Names and Synonyms:
L-Aspartic Acid, 4-Methyl Ester, Hydrochloride (1:1)
L-Aspartic acid, 4-methyl ester, hydrochloride (1:1)
L-Aspartic acid, 4-methyl ester, hydrochloride
Aspartic acid, 4-methyl ester, hydrochloride, L-
L-Aspartic acid β-methyl ester hydrochloride
β-Methyl L-aspartate hydrochloride
(S)-2-Amino-4-methoxy-4-oxobutanoic acid hydrochloride
Identifiers:
SMILES:
COC(=O)C[C@H](N)C(=O)O.Cl
InChI:
InChI=1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1
Key Properties
Melting Point
190 °C
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 | 183.59 g/mol | CAS Common Chemistry |
| 183.59100000000004 g/mol | RDKit | |
| 183.02983548 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QRBMPUYOGOCYDJ-DFWYDOINSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | L-Aspartic acid, 4-methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.6167999999999998 | RDKit |
| Molar Refractivity | 39.4922 | RDKit |
