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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 Weight:
144.218 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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.22 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC)C(N)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BPKJNEIOHOEWLO-RXMQYKEDSA-N None | Legacy Database |
| cas-name | (2S)-2-Amino-N,3,3-trimethylbutanamide None | Legacy Database |
| LogP | 0.9460999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.126263132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.41820000000001 | RDKit |
