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Molecule
N-Acetyl-D-Alanine
CAS: 19436-52-3 · C5H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19436-52-3
- Molecular Formula
- C5H9NO3
- Molecular Mass
- 131.13 g/mol
Identifiers
CAS Registry Number
19436-52-3
SMILES
CC(O)=N[C@H](C)C(=O)O
InChI Key
KTHDTJVBEPMMGL-GSVOUGTGSA-N
InChI
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1
Names and Synonyms
- N-Acetyl-D-Alanine Common Name
- D-Alanine, N-acetyl- Synonym
- Alanine, N-acetyl-, D- Synonym
- N-Acetyl-D-alanine Synonym
- Acetyl-D-alanine Synonym
- (R)-N-Acetylalanine Synonym
- (R)-(+)-N-Acetylalanine Synonym
- (R)-2-(Acetylamino)propanoic acid Synonym
- NSC 203819 Synonym
- (2R)-2-Acetamidopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.131 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KTHDTJVBEPMMGL-GSVOUGTGSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | N-Acetyl-D-alanine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.43589999999999984 | RDKit |
| 0.4359 | RDKit | |
| Molar Refractivity | 32.83559999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 131.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 131.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO3.
