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(2S)-2-Amino-N,3,3-Trimethylbutanamide
CAS: 89226-12-0 | C7H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89226-12-0
Molecular Formula:
C7H16N2O
Molecular Mass:
144.22 g/mol
Names and Synonyms:
(2S)-2-Amino-N,3,3-Trimethylbutanamide
Butanamide, 2-amino-N,3,3-trimethyl-, (2S)-
Butanamide, 2-amino-N,3,3-trimethyl-, (S)-
(2S)-2-Amino-N,3,3-trimethylbutanamide
S-tert-Leucine N-methylamide
L-tert-Leucine-N-methylamide
L-tert-Leucine methylamide
(S)-2-Amino-N-methyl-3,3-dimethylbutanamide
Identifiers:
SMILES:
CN=C(O)[C@@H](N)C(C)(C)C
InChI:
InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
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 | 144.22 g/mol | CAS Common Chemistry |
| 144.218 g/mol | RDKit | |
| 144.126263132 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 |
| Molar Refractivity | 43.41820000000001 | RDKit |
