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Molecule
(2S)-2-Amino-N,3,3-Trimethylbutanamide
CAS: 89226-12-0 · C7H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89226-12-0
- Molecular Formula
- C7H16N2O
- Molecular Mass
- 144.22 g/mol
Identifiers
CAS Registry Number
89226-12-0
SMILES
CN=C(O)[C@@H](N)C(C)(C)C
InChI Key
BPKJNEIOHOEWLO-RXMQYKEDSA-N
InChI
InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
Names and Synonyms
- (2S)-2-Amino-N,3,3-Trimethylbutanamide Synonym
- Butanamide, 2-amino-N,3,3-trimethyl-, (2S)- Synonym
- Butanamide, 2-amino-N,3,3-trimethyl-, (S)- Synonym
- (2S)-2-Amino-N,3,3-trimethylbutanamide Synonym
- S-tert-Leucine N-methylamide Synonym
- L-tert-Leucine-N-methylamide Synonym
- L-tert-Leucine methylamide Synonym
- (S)-2-Amino-N-methyl-3,3-dimethylbutanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.22 g/mol | CAS Common Chemistry |
| 144.218 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C(N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPKJNEIOHOEWLO-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | (2S)-2-Amino-N,3,3-trimethylbutanamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 0.9460999999999998 | RDKit |
| 0.9461 | RDKit | |
| Molar Refractivity | 43.41820000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 144.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 144.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16N2O.
