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Molecule
L-Aspartic Acid, 4-Methyl Ester, Hydrochloride (1:1)
CAS: 16856-13-6 · C5H10ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16856-13-6
- Molecular Formula
- C5H10ClNO4
- Molecular Mass
- 183.59 g/mol
Identifiers
CAS Registry Number
16856-13-6
SMILES
COC(=O)C[C@H](N)C(=O)O.Cl
InChI Key
QRBMPUYOGOCYDJ-DFWYDOINSA-N
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
Names and Synonyms
- L-Aspartic Acid, 4-Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Aspartic acid, 4-methyl ester, hydrochloride (1:1) Synonym
- L-Aspartic acid, 4-methyl ester, hydrochloride Synonym
- Aspartic acid, 4-methyl ester, hydrochloride, L- Synonym
- L-Aspartic acid β-methyl ester hydrochloride Synonym
- β-Methyl L-aspartate hydrochloride Synonym
- (S)-2-Amino-4-methoxy-4-oxobutanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.59 g/mol | CAS Common Chemistry |
| 183.59100000000004 g/mol | RDKit | |
| 183.591 g/mol | RDKit | |
| 183.588 g/mol | chempirical lib | |
| 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 |
| -0.6168 | RDKit | |
| Molar Refractivity | 39.4922 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 183.02983548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 183.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10ClNO4.
