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Molecule
Acetylleucine
CAS: 99-15-0 · C8H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-15-0
- Molecular Formula
- C8H15NO3
- Molecular Mass
- 173.21 g/mol
Identifiers
CAS Registry Number
99-15-0
SMILES
CC(O)=NC(CC(C)C)C(=O)O
InChI Key
WXNXCEHXYPACJF-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
Names and Synonyms
- Acetylleucine Common Name
- Tanganil Synonym
- Leucine, N-acetyl- Synonym
- Leucine, N-acetyl-, DL- Synonym
- DL-Leucine, N-acetyl- Synonym
- N-Acetylleucine Synonym
- N-Acetyl-DL-leucine Synonym
- Acetyl-DL-leucine Synonym
- Acetylleucine Synonym
- NSC 122020 Synonym
- 2-Acetamido-4-methylpentanoic acid Synonym
- 2-[(1-Hydroxyethylidene)amino]-4-methylpentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.21199999999996 g/mol | RDKit | |
| 173.212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylleucine | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(C(=O)O)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WXNXCEHXYPACJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | Acetyl-DL-leucine | CAS Common Chemistry |
| Acetylleucine | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.4621000000000002 | RDKit |
| 1.4621 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 46.61660000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 173.10519334 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 = 173.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO3.
