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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-L-Alanyl-L-Alanine
CAS: 27317-69-7 · C11H20N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27317-69-7
- Molecular Formula
- C11H20N2O5
- Molecular Mass
- 260.29 g/mol
Identifiers
CAS Registry Number
27317-69-7
SMILES
C[C@H](N=C(O)[C@H](C)N=C(O)OC(C)(C)C)C(=O)O
InChI Key
BZNDDHWTEVCBAD-BQBZGAKWSA-N
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
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-L-Alanyl-L-Alanine Systematic Name
- L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl- Synonym
- Alanine, N-(N-carboxy-L-alanyl)-, N-tert-butyl ester, L- Synonym
- L-Alanine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-L-alanine Synonym
- tert-Butoxycarbonyl-L-alanyl-L-alanine Synonym
- N-tert-Butoxycarbonylalanylalanine Synonym
- N-tert-Butoxycarbonyl-L-alanyl-L-alanine Synonym
- NSC 334362 Synonym
- N-Boc-L-alanyl-L-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.29 g/mol | CAS Common Chemistry |
| 260.28999999999996 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 |
| 111.71 Ų | RDKit | |
| LogP | 1.5336 | RDKit |
| 1.47 | chempirical lib | |
| Molar Refractivity | 67.52540000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 260.13722174000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 260.29 g/mol. Edit any field — others recompute live.
