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Molecule
N-Acetyl-L-Isoleucine
CAS: 3077-46-1 · C8H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3077-46-1
- Molecular Formula
- C8H15NO3
- Molecular Mass
- 173.21 g/mol
Identifiers
CAS Registry Number
3077-46-1
SMILES
CC[C@H](C)[C@H](N=C(C)O)C(=O)O
InChI Key
JDTWZSUNGHMMJM-FSPLSTOPSA-N
InChI
InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1
Names and Synonyms
- N-Acetyl-L-Isoleucine Synonym
- L-Isoleucine, N-acetyl- Synonym
- Isoleucine, N-acetyl-, L- Synonym
- N-Acetyl-L-isoleucine Synonym
- N-Acetylisoleucine Synonym
- NSC 203807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.212 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)O)C(C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JDTWZSUNGHMMJM-FSPLSTOPSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-isoleucine | 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 | 46.61660000000001 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
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 173.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO3.
