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Molecule
Dl-Alanyl-Dl-Methionine
CAS: 1999-43-5 · C8H16N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1999-43-5
- Molecular Formula
- C8H16N2O3S
- Molecular Mass
- 220.29 g/mol
Identifiers
CAS Registry Number
1999-43-5
SMILES
CSCCC(N=C(O)C(C)N)C(=O)O
InChI Key
FSHURBQASBLAPO-UHFFFAOYSA-N
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)
Names and Synonyms
- Dl-Alanyl-Dl-Methionine Common Name
- Methionine, alanyl- Synonym
- Methionine, N-DL-alanyl-, DL- Synonym
- DL-Methionine, N-DL-alanyl- Synonym
- Alanylmethionine Synonym
- DL-Alanyl-DL-methionine Synonym
- DL-α-Alanyl-DL-methionine Synonym
- NSC 118370 Synonym
- 2-(2-Aminopropanamido)-4-(methylsulfanyl)butanoic acid Synonym
- 2-(2-Azaniumylpropanoylamino)-4-methylsulfanylbutanoate Synonym
- 2-(2-Amino-propionylamino)-4-methylsulfanyl-butyric acid Synonym
- 2-(2-Aminopropanamido)-4-(methylthio)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.29 g/mol | CAS Common Chemistry |
| 220.294 g/mol | RDKit | |
| 220.287 g/mol | chempirical lib | |
| 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 |
| 95.91 Ų | RDKit | |
| LogP | 0.4964 | RDKit |
| Molar Refractivity | 58.136000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 220.088163372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 220.29 g/mol. Edit any field — others recompute live.
