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Molecule
N-Acetylmuramic Acid
CAS: 10597-89-4 · C11H19NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10597-89-4
- Molecular Formula
- C11H19NO8
- Molecular Mass
- 293.27 g/mol
Identifiers
CAS Registry Number
10597-89-4
SMILES
CC(O)=N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO
InChI Key
SOARVSUSWULNDI-TVVSKHENSA-N
InChI
InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1
Names and Synonyms
- N-Acetylmuramic Acid Common Name
- Muramic acid, N-acetyl- Synonym
- D-Glucose, 2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy- Synonym
- D-Glucose, 2-(acetylamino)-3-O-(1-carboxyethyl)-2-deoxy-, (R)- Synonym
- N-Acetylmuramic acid Synonym
- (+)-N-Acetylmuramic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.27 g/mol | CAS Common Chemistry |
| 293.27200000000005 g/mol | RDKit | |
| 293.272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylmuramic_acid | CAS Common Chemistry |
| Canonical SMILES | O=CC(NC(=O)C)C(OC(C(=O)O)C)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOARVSUSWULNDI-TVVSKHENSA-N | CAS Common Chemistry |
| Name | N-Acetylmuramic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 156.88 Ų | RDKit |
| LogP | -1.8972999999999975 | RDKit |
| -1.8973 | RDKit | |
| Molar Refractivity | 66.66000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 293.111066568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 293.27 g/mol. Edit any field — others recompute live.
