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N-Acetylmuramic Acid
CAS: 10597-89-4 | C11H19NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10597-89-4
Molecular Formula:
C11H19NO8
Molecular Mass:
293.27 g/mol
Names and Synonyms:
N-Acetylmuramic Acid
Muramic acid, N-acetyl-
D-Glucose, 2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-
D-Glucose, 2-(acetylamino)-3-O-(1-carboxyethyl)-2-deoxy-, (R)-
N-Acetylmuramic acid
(+)-N-Acetylmuramic acid
Identifiers:
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:
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
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 | 293.27 g/mol | CAS Common Chemistry |
| 293.27200000000005 g/mol | RDKit | |
| 293.111066568 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 |
| Molar Refractivity | 66.66000000000003 | RDKit |
