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Molecule
Boc-D-Alanine
CAS: 7764-95-6 · C8H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7764-95-6
- Molecular Formula
- C8H15NO4
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
7764-95-6
SMILES
C[C@@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
QVHJQCGUWFKTSE-RXMQYKEDSA-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-/m1/s1
Names and Synonyms
- Boc-D-Alanine Synonym
- D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Alanine, N-carboxy-, N-tert-butyl ester, D- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-D-alanine Synonym
- N-tert-Butoxycarbonyl-D-alanine Synonym
- BOC-D-alanine Synonym
- N-(tert-Butyloxycarbonyl)-D-alanine Synonym
- N-tert-BOC-(R)-alanine Synonym
- N-BOC-D-alanine Synonym
- (2R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid Synonym
- (R)-2-tert-Butoxycarbonylaminopropionic acid Synonym
- 2R-tert-Butoxycarbonylaminopropionic acid Synonym
- (2R)-2-(tert-Butoxycarbonylamino)propionic acid Synonym
- (R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid Synonym
- (R)-2-tert-Butoxycarbonylaminopropionic acid Synonym
- (2R)-2-[[(tert-Butoxy)carbonyl]amino]propanoic acid Synonym
- (R)-2-((tert-Butoxycarbonyl)amino)propanoic acid Synonym
- (2R)-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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVHJQCGUWFKTSE-RXMQYKEDSA-N | CAS Common Chemistry |
| Melting Point | 80-82 °C | CAS Common Chemistry |
| Name | BOC-D-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...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
