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Aspartic Acid Β-Methyl Ester
CAS: 2177-62-0 | C5H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2177-62-0
Molecular Formula:
C5H9NO4
Molecular Weight:
147.13000000000002 g/mol
Names and Synonyms:
Aspartic Acid Β-Methyl Ester
L-Aspartic acid, 4-methyl ester
Aspartic acid, 4-methyl ester, L-
Aspartic acid β-methyl ester
L-Aspartic acid β-methyl ester
β-L-Aspartyl methyl ester
β-Methyl aspartate
(S)-2-Aminobutanedioic acid 4-methyl ester
4-Methyl L-aspartate
β-Methyl L-aspartate
(S)-2-Amino-4-methoxy-4-oxobutanoic acid
Identifiers:
SMILES:
COC(=O)C[C@H](N)C(=O)O
InChI:
InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.053157768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.62 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0385999999999993 | RDKit |
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CC(=O)OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=SBRYFUVVWOMLLP-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 193-195 °C None | Legacy Database |
| cas-name | Aspartic acid β-methyl ester None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.24419999999999 | RDKit |
