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N-(Tert-Butyloxycarbonyl)-D-Methionine
CAS: 5241-66-7 | C10H19NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5241-66-7
Molecular Formula:
C10H19NO4S
Molecular Mass:
249.33 g/mol
Names and Synonyms:
N-(Tert-Butyloxycarbonyl)-D-Methionine
D-Methionine, N-[(1,1-dimethylethoxy)carbonyl]-
Methionine, N-carboxy-, N-tert-butyl ester, D-
N-[(1,1-Dimethylethoxy)carbonyl]-D-methionine
N-tert-Butoxycarbonyl-D-methionine
N-(tert-Butyloxycarbonyl)-D-methionine
tert-Butoxycarbonyl-D-methionine
BOC-D-Methionine
N-Boc-D-methionine
(2R)-2-[(tert-Butoxycarbonyl)amino]-4-(methylthio)butanoic acid
(R)-2-[(tert-Butoxycarbonyl)amino]-4-(methylthio)butanoic acid
(2R)-2-[[(tert-Butoxy)carbonyl]amino]-4-(methylsulfanyl)butanoic acid
Identifiers:
SMILES:
CSCC[C@@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
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 | 249.33 g/mol | CAS Common Chemistry |
| 249.332 g/mol | RDKit | |
| 249.103479088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMUSLIHRIYOHEV-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | N-(tert-Butyloxycarbonyl)-D-methionine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.9218 | RDKit |
| Molar Refractivity | 65.32460000000005 | RDKit |
