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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
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methyl-L-Serine
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl-
N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-serine
(S)-2-(tert-Butoxycarbonylamino)-3-hydroxy-2-methylpropanoic acid
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-hydroxy-2-methylpropanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@](C)(CO)C(=O)O
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
Key Properties
Melting Point
114-117 °C (decomp)
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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23699999999997 g/mol | RDKit | |
| 219.110672644 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 |
| LogP | 0.5510999999999999 | RDKit |
| Molar Refractivity | 54.028400000000026 | RDKit |
