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N-(Methoxycarbonyl)-3-Methyl-L-Valine
CAS: 162537-11-3 | C8H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162537-11-3
Molecular Formula:
C8H15NO4
Molecular Mass:
189.21 g/mol
Names and Synonyms:
N-(Methoxycarbonyl)-3-Methyl-L-Valine
L-Valine, N-(methoxycarbonyl)-3-methyl-
N-(Methoxycarbonyl)-3-methyl-L-valine
N-(Methoxycarbonyl)-L-tert-leucine
(S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoic acid
(2S)-2-[(Methoxycarbonyl)amino]-3,3-dimethylbutanoic acid
Identifiers:
SMILES:
COC(O)=N[C@H](C(=O)O)C(C)(C)C
InChI:
InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
Key Properties
Melting Point
108-109 °C
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 | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NWPRXAIYBULIEI-RXMQYKEDSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | N-(Methoxycarbonyl)-3-methyl-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.0460999999999996 | RDKit |
| Molar Refractivity | 47.95160000000002 | RDKit |
