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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-S-Methyl-L-Cysteine
CAS: 16947-80-1 · C9H17NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16947-80-1
- Molecular Formula
- C9H17NO4S
- Molecular Mass
- 235.30 g/mol
Identifiers
CAS Registry Number
16947-80-1
SMILES
CSC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
WFDQTEFRLDDJAM-LURJTMIESA-N
InChI
InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-S-Methyl-L-Cysteine Systematic Name
- L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-methyl- Synonym
- Alanine, N-carboxy-3-(methylthio)-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-S-methyl-L-cysteine Synonym
- N-tert-Butoxycarbonyl-S-methyl-L-cysteine Synonym
- N-Boc-S-methylcysteine Synonym
- Boc-L-Cys(Me)-OH Synonym
- (2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.30 g/mol | CAS Common Chemistry |
| 235.30499999999998 g/mol | RDKit | |
| 235.305 g/mol | RDKit | |
| 235.298 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WFDQTEFRLDDJAM-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-S-methyl-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.5317 | RDKit |
| Molar Refractivity | 60.70760000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 235.087829024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 235.30 g/mol. Edit any field — others recompute live.
