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Molecule
Muramyl Dipeptide
CAS: 53678-77-6 · C19H32N4O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53678-77-6
- Molecular Formula
- C19H32N4O11
- Molecular Mass
- 492.48 g/mol
Identifiers
CAS Registry Number
53678-77-6
SMILES
CC(O)=N[C@@H](C=O)[C@@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N)O)[C@H](O)[C@H](O)CO
InChI Key
MEJOVVKHFORGKW-HOMBLFBHSA-N
InChI
InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/t8-,9+,11+,12-,13+,15+,16+/m0/s1
Names and Synonyms
- Muramyl Dipeptide Synonym
- D-α-Glutamine, N-(N-acetylmuramoyl)-L-alanyl- Synonym
- D-α-Glutamine, N2-[N-(N-acetylmuramoyl)-L-alanyl]- Synonym
- N-(N-Acetylmuramoyl)-L-alanyl-D-α-glutamine Synonym
- N-(Acetylmuramoyl)-L-alanyl-D-isoglutamine Synonym
- N-Acetylmuramoylalanyl-D-isoglutamine Synonym
- Muramoyl dipeptide Synonym
- Acetylmuramoyl-L-alanyl-D-isoglutamine Synonym
- MDP Synonym
- N-(Acetylmuramoyl)alanyl-D-isoglutamine Synonym
- N-Acetylmuramoyl dipeptide Synonym
- N-Acetylmuramoyl-L-alanine-D-isoGln Synonym
- 2: PN: WO2009039971 PAGE: 99 claimed protein Synonym
- MDP-D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.48 g/mol | CAS Common Chemistry |
| 492.4820000000002 g/mol | RDKit | |
| 492.482 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Muramyl_dipeptide | CAS Common Chemistry |
| Canonical SMILES | O=CC(NC(=O)C)C(OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)C)C)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/t8-,9+,11+,12-,13+,15+,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MEJOVVKHFORGKW-HOMBLFBHSA-N | CAS Common Chemistry |
| Name | N-(Acetylmuramoyl)-L-alanyl-D-isoglutamine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 266.14 Ų | RDKit |
| 254.29 Ų | chempirical lib | |
| LogP | -0.9117299999999966 | RDKit |
| -0.9117 | RDKit | |
| Molar Refractivity | 119.62710000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 492.20675784399987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 492.48 g/mol. Edit any field — others recompute live.
