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Molecule
N-(Methoxycarbonyl)-3-Methyl-L-Valine
CAS: 162537-11-3 · C8H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162537-11-3
- Molecular Formula
- C8H15NO4
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
162537-11-3
SMILES
COC(O)=N[C@H](C(=O)O)C(C)(C)C
InChI Key
NWPRXAIYBULIEI-RXMQYKEDSA-N
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
Names and Synonyms
- N-(Methoxycarbonyl)-3-Methyl-L-Valine Synonym
- L-Valine, N-(methoxycarbonyl)-3-methyl- Synonym
- N-(Methoxycarbonyl)-3-methyl-L-valine Synonym
- N-(Methoxycarbonyl)-L-tert-leucine Synonym
- (S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoic acid Synonym
- (2S)-2-[(Methoxycarbonyl)amino]-3,3-dimethylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.211 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 |
| 1.0461 | RDKit | |
| Molar Refractivity | 47.95160000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 189.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
