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Molecule
N-Acetyl-L-Alanine
CAS: 97-69-8 · C5H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-69-8
- Molecular Formula
- C5H9NO3
- Molecular Mass
- 131.13 g/mol
Identifiers
CAS Registry Number
97-69-8
SMILES
CC(O)=N[C@@H](C)C(=O)O
InChI Key
KTHDTJVBEPMMGL-VKHMYHEASA-N
InChI
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
Names and Synonyms
- N-Acetyl-L-Alanine Common Name
- L-Alanine, N-acetyl- Synonym
- Alanine, N-acetyl-, L- Synonym
- N-Acetyl-L-alanine Synonym
- Acetylalanine Synonym
- N-Acetyl-(S)-alanine Synonym
- N-Acetylalanine Synonym
- Acetyl-L-alanine Synonym
- L-N-Acetylalanine Synonym
- (S)-N-Acetylalanine Synonym
- (S)-(-)-N-Acetylalanine Synonym
- NSC 186892 Synonym
- (2S)-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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KTHDTJVBEPMMGL-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-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 |
| Boiling Point | 100-102 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
