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Dl-Alanyl-Dl-Methionine
CAS: 1999-43-5 | C8H16N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1999-43-5
Molecular Formula:
C8H16N2O3S
Molecular Mass:
220.29 g/mol
Names and Synonyms:
Dl-Alanyl-Dl-Methionine
Methionine, alanyl-
Methionine, N-DL-alanyl-, DL-
DL-Methionine, N-DL-alanyl-
Alanylmethionine
DL-Alanyl-DL-methionine
DL-α-Alanyl-DL-methionine
NSC 118370
2-(2-Aminopropanamido)-4-(methylsulfanyl)butanoic acid
2-(2-Azaniumylpropanoylamino)-4-methylsulfanylbutanoate
2-(2-Amino-propionylamino)-4-methylsulfanyl-butyric acid
2-(2-Aminopropanamido)-4-(methylthio)butanoic acid
Identifiers:
SMILES:
CSCCC(N=C(O)C(C)N)C(=O)O
InChI:
InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
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 | 220.29 g/mol | CAS Common Chemistry |
| 220.294 g/mol | RDKit | |
| 220.088163372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FSHURBQASBLAPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DL-Alanyl-DL-methionine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 0.4964 | RDKit |
| Molar Refractivity | 58.136000000000024 | RDKit |
