Back to Search
Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methyl-L-Serine
CAS: 84311-19-3 · C9H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84311-19-3
- Molecular Formula
- C9H17NO5
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
84311-19-3
SMILES
CC(C)(C)OC(O)=N[C@@](C)(CO)C(=O)O
InChI Key
FWRXDSRYWWYTPD-VIFPVBQESA-N
InChI
InChI=1S/C9H17NO5/c1-8(2,3)15-7(14)10-9(4,5-11)6(12)13/h11H,5H2,1-4H3,(H,10,14)(H,12,13)/t9-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methyl-L-Serine Systematic Name
- L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-serine Synonym
- (S)-2-(tert-Butoxycarbonylamino)-3-hydroxy-2-methylpropanoic acid Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-hydroxy-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23699999999997 g/mol | RDKit | |
| 219.237 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5/c1-8(2,3)15-7(14)10-9(4,5-11)6(12)13/h11H,5H2,1-4H3,(H,10,14)(H,12,13)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWRXDSRYWWYTPD-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 114-117 °C (decomp) | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-serine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 0.5510999999999999 | RDKit |
| 0.5511 | RDKit | |
| Molar Refractivity | 54.028400000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 219.110672644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 219.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO5.
