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Molecule
N-BOC-L-alanine
CAS: 15761-38-3 · C8H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15761-38-3
- Molecular Formula
- C8H15NO4
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
15761-38-3
SMILES
C[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
QVHJQCGUWFKTSE-YFKPBYRVSA-N
InChI
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
Names and Synonyms
- N-BOC-L-alanine Synonym
- Boc-L-Alanine Synonym
- L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Alanine, N-carboxy-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine Synonym
- N-(tert-Butyloxycarbonyl)-L-alanine Synonym
- (tert-Butoxycarbonyl)alanine Synonym
- N-(tert-Butoxycarbonyl)alanine Synonym
- tert-Butoxycarbonyl-L-alanine Synonym
- (tert-Butyloxycarbonyl)-L-alanine Synonym
- N-(tert-Butoxycarbonyl)-(S)-alanine Synonym
- N-tert-Butyloxycarbonylalanine Synonym
- (S)-2-(N-tert-Butoxycarbonyl)aminopropionic acid Synonym
- N-tert-BOC-(S)-alanine Synonym
- N-(tert-Butoxycarbonyl)-L-alanine Synonym
- N-t-BOC-L-alanine Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]propanoic acid Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]propionic acid Synonym
- (S)-2-[(tert-butoxycarbonyl)amino]propionic acid Synonym
- N-Boc-alanine Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]propanoic acid Synonym
- (2S)-2-tert-Butoxycarbonylaminopropanoic acid Synonym
- Boc-L-alanine Synonym
- (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999996 g/mol | RDKit | |
| 189.211 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVHJQCGUWFKTSE-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Boc-L-alanine | 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 | 1.1886000000000003 | RDKit |
| 1.1886 | RDKit | |
| 1.25 | chempirical lib | |
| Molar Refractivity | 47.999600000000015 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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| 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 = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
