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Molecule
N-Benzyloxycarbonyl-Dl-Methionine
CAS: 4434-61-1 · C13H17NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4434-61-1
- Molecular Formula
- C13H17NO4S
- Molecular Mass
- 283.35 g/mol
Identifiers
CAS Registry Number
4434-61-1
SMILES
CSCCC(N=C(O)OCc1ccccc1)C(=O)O
InChI Key
FPKHNNQXKZMOJJ-UHFFFAOYSA-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)
Names and Synonyms
- N-Benzyloxycarbonyl-Dl-Methionine Common Name
- Methionine, N-[(phenylmethoxy)carbonyl]- Synonym
- Methionine, N-carboxy-, N-benzyl ester, DL- Synonym
- N-[(Phenylmethoxy)carbonyl]methionine Synonym
- N-Carbobenzoxy-DL-methionine Synonym
- DL-N-(Benzyloxycarbonyl)methionine Synonym
- N-Benzyloxycarbonyl-DL-methionine Synonym
- N-Benzyloxycarbonyl-dl-methionine Synonym
- DL-(Carbobenzyloxy)methionine Synonym
- N-Carbobenzyloxy-DL-methionine Synonym
- NSC 43132 Synonym
- NSC 59864 Synonym
- DL-Cbz methionine Synonym
- 2-[[(Benzyloxy)carbonyl]amino]-4-(methylsulfanyl)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) | CAS Common Chemistry |
| InChI Key | InChIKey=FPKHNNQXKZMOJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Benzyloxycarbonyl-DL-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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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.
