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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
Names and Synonyms:
N-Benzyloxycarbonyl-Dl-Methionine
Methionine, N-[(phenylmethoxy)carbonyl]-
Methionine, N-carboxy-, N-benzyl ester, DL-
N-[(Phenylmethoxy)carbonyl]methionine
N-Carbobenzoxy-DL-methionine
DL-N-(Benzyloxycarbonyl)methionine
N-Benzyloxycarbonyl-DL-methionine
N-Benzyloxycarbonyl-dl-methionine
DL-(Carbobenzyloxy)methionine
N-Carbobenzyloxy-DL-methionine
NSC 43132
NSC 59864
DL-Cbz methionine
2-[[(Benzyloxy)carbonyl]amino]-4-(methylsulfanyl)butanoic acid
Identifiers:
SMILES:
CSCCC(N=C(O)OCc1ccccc1)C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 283.35 g/mol | CAS Common Chemistry |
| 283.34900000000005 g/mol | RDKit | |
| 283.08782902400003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 75.71760000000005 | RDKit |
