Back to Search
Boc-D-Alanine
CAS: 7764-95-6 | C8H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7764-95-6
Molecular Formula:
C8H15NO4
Molecular Mass:
189.21 g/mol
Names and Synonyms:
Boc-D-Alanine
D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-
Alanine, N-carboxy-, N-tert-butyl ester, D-
N-[(1,1-Dimethylethoxy)carbonyl]-D-alanine
N-tert-Butoxycarbonyl-D-alanine
BOC-D-alanine
N-(tert-Butyloxycarbonyl)-D-alanine
N-tert-BOC-(R)-alanine
N-BOC-D-alanine
(2R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid
(R)-2-tert-Butoxycarbonylaminopropionic acid
2R-tert-Butoxycarbonylaminopropionic acid
(2R)-2-(tert-Butoxycarbonylamino)propionic acid
(R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid
(R)-2-tert-Butoxycarbonylaminopropionic acid
(2R)-2-[[(tert-Butoxy)carbonyl]amino]propanoic acid
(R)-2-((tert-Butoxycarbonyl)amino)propanoic acid
(2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid
Identifiers:
SMILES:
C[C@@H](N=C(O)OC(C)(C)C)C(=O)O
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
Key Properties
Melting Point
80-82 °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 |
| 189.21099999999996 g/mol | RDKit | |
| 189.10010796 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 |
| Molar Refractivity | 47.999600000000015 | RDKit |
