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Molecule
Cbz-D-Methionine
CAS: 28862-80-8 · C13H17NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28862-80-8
- Molecular Formula
- C13H17NO4S
- Molecular Mass
- 283.35 g/mol
Identifiers
CAS Registry Number
28862-80-8
SMILES
CSCC[C@@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
FPKHNNQXKZMOJJ-LLVKDONJSA-N
InChI
InChI=1S/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m1/s1
Names and Synonyms
- Cbz-D-Methionine Common Name
- D-Methionine, N-[(phenylmethoxy)carbonyl]- Synonym
- Methionine, N-carboxy-, N-benzyl ester, D- Synonym
- N-[(Phenylmethoxy)carbonyl]-D-methionine Synonym
- N-(Benzyloxycarbonyl)-D-methionine Synonym
- D-(Carbobenzyloxy)methionine Synonym
- CBZ-D-Methionine Synonym
- N-Carbobenzyloxy-D-methionine Synonym
- (R)-2-(Benzyloxycarbonylamino)-4-(methylthio)butanoic acid Synonym
- (2R)-4-Methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.35 g/mol | CAS Common Chemistry |
| 283.34900000000005 g/mol | RDKit | |
| 283.349 g/mol | RDKit | |
| 283.342 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPKHNNQXKZMOJJ-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | CBZ-D-Methionine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.3235 | RDKit |
| 2.48 | chempirical lib | |
| Molar Refractivity | 75.71760000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 283.08782902400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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 = 283.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4S.
