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N-[(1,1-Dimethylethoxy)Carbonyl]-L-Alanyl-L-Alanine
CAS: 27317-69-7 | C11H20N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27317-69-7
Molecular Formula:
C11H20N2O5
Molecular Mass:
260.29 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-L-Alanyl-L-Alanine
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-
Alanine, N-(N-carboxy-L-alanyl)-, N-tert-butyl ester, L-
L-Alanine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]-
N-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-L-alanine
tert-Butoxycarbonyl-L-alanyl-L-alanine
N-tert-Butoxycarbonylalanylalanine
N-tert-Butoxycarbonyl-L-alanyl-L-alanine
NSC 334362
N-Boc-L-alanyl-L-alanine
Identifiers:
SMILES:
C[C@H](N=C(O)[C@H](C)N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1
Key Properties
Melting Point
132-133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 260.29 g/mol | CAS Common Chemistry |
| 260.28999999999996 g/mol | RDKit | |
| 260.13722174000003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BZNDDHWTEVCBAD-BQBZGAKWSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.71000000000002 Ų | RDKit |
| LogP | 1.5336 | RDKit |
| Molar Refractivity | 67.52540000000003 | RDKit |
