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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
Names and Synonyms:
Acetylleucine
Leucine, N-acetyl-
Leucine, N-acetyl-, DL-
DL-Leucine, N-acetyl-
N-Acetylleucine
N-Acetyl-DL-leucine
Acetyl-DL-leucine
Acetylleucine
NSC 122020
2-Acetamido-4-methylpentanoic acid
Tanganil
2-[(1-Hydroxyethylidene)amino]-4-methylpentanoic acid
Identifiers:
SMILES:
CC(O)=NC(CC(C)C)C(=O)O
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)
Key Properties
Melting Point
159-160 °C @ Solvent: Water, Acetone
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.21199999999996 g/mol | RDKit | |
| 173.10519334 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 |
| Molar Refractivity | 46.61660000000002 | RDKit |
