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Molecule
Aspartic Acid Β-Methyl Ester
CAS: 2177-62-0 · C5H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2177-62-0
- Molecular Formula
- C5H9NO4
- Molecular Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
2177-62-0
SMILES
COC(=O)C[C@H](N)C(=O)O
InChI Key
SBRYFUVVWOMLLP-VKHMYHEASA-N
InChI
InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
Names and Synonyms
- Aspartic Acid Β-Methyl Ester Synonym
- L-Aspartic acid, 4-methyl ester Synonym
- Aspartic acid, 4-methyl ester, L- Synonym
- Aspartic acid β-methyl ester Synonym
- L-Aspartic acid β-methyl ester Synonym
- β-L-Aspartyl methyl ester Synonym
- β-Methyl aspartate Synonym
- (S)-2-Aminobutanedioic acid 4-methyl ester Synonym
- 4-Methyl L-aspartate Synonym
- β-Methyl L-aspartate Synonym
- (S)-2-Amino-4-methoxy-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.13000000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBRYFUVVWOMLLP-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | Aspartic acid β-methyl ester | 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 |
| -1.0386 | RDKit | |
| Molar Refractivity | 32.24419999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 147.053157768 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 |
|---|
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.
External Resources
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MW = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO4.
