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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methylalanine
CAS: 30992-29-1 · C9H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30992-29-1
- Molecular Formula
- C9H17NO4
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
30992-29-1
SMILES
CC(C)(C)OC(O)=NC(C)(C)C(=O)O
InChI Key
MFNXWZGIFWJHMI-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methylalanine Synonym
- Alanine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl- Synonym
- Alanine, N-carboxy-2-methyl-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-2-methylalanine Synonym
- N-tert-Butoxycarbonyl-α-aminoisobutyric acid Synonym
- 2-(tert-Butoxycarbonylamino)isobutyric acid Synonym
- 2-(tert-Butoxycarboxylamino)-2-methylpropanoic acid Synonym
- N-(tert-Butyloxycarbonyl)-2-aminoisobutyric acid Synonym
- N-(tert-Butoxycarbonyl)-α-methylalanine Synonym
- N-BOC-α-methylalanine Synonym
- N-tert-Butoxycarbonyl-2-aminoisobutyric acid Synonym
- N-tert-Butoxycarbonyl-2-methylalanine Synonym
- N-(tert-Butoxycarbonyl)-2,2-dimethylglycine Synonym
- N-BOC-2-aminoisobutyric acid Synonym
- 2-[(tert-Butoxycarbonyl)amino]-2-methylpropionic acid Synonym
- N-Boc-2,2-dimethylglycine Synonym
- 2-(tert-Butyloxycarbonylamino)isobutanoic acid Synonym
- α-(Bocamino)isobutyric acid Synonym
- 2-(((tert-Butoxy)carbonyl)amino)-2-methylpropanoic acid Synonym
- N-Boc-2-methylalanine Synonym
- 2-(Boc-amino)isobutyric acid Synonym
- N-Boc-α,α-dimethylglycine Synonym
- Boc-2-methylalanine Synonym
- 2-(tert-Butoxycarbonylamino)isobutanoic acid Synonym
- N-Boc-2-amino-2-methylpropanoic acid Synonym
- 2-Methyl-2-((t-butyloxycarbonyl)amino)propionic acid Synonym
- Boc-α-methylalanine Synonym
- Boc-aminoisobutyric acid Synonym
- 2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.23799999999997 g/mol | RDKit | |
| 203.238 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MFNXWZGIFWJHMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-2-methylalanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.5787 | RDKit |
| 1.64 | chempirical lib | |
| Molar Refractivity | 52.61660000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 203.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO4.
