Back to Search
Molecule
Muramic Acid
CAS: 1114-41-6 · C9H17NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1114-41-6
- Molecular Formula
- C9H17NO7
- Molecular Mass
- 251.23 g/mol
Identifiers
CAS Registry Number
1114-41-6
SMILES
C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](N)C=O)C(=O)O
InChI Key
ZZHZYDXMAKUKNS-OZRXBMAMSA-N
InChI
InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1
Names and Synonyms
- Muramic Acid Common Name
- Muramic acid Synonym
- D-Glucose, 2-amino-3-O-(D-1-carboxyethyl)-2-deoxy- Synonym
- 2-Amino-3-O-(D-1-carboxyethyl)-2-deoxy-D-glucose Synonym
- D-Glucose, 2-amino-3-O-(1-carboxyethyl)-2-deoxy-, (R)- Synonym
- (R)-2-Amino-3-O-(1-carboxyethyl)-2-deoxy-D-glucose Synonym
- 2-Aminomuramic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Muramic acid | CAS Common Chemistry |
| Molecular Mass | 251.23 g/mol | CAS Common Chemistry |
| 251.23499999999996 g/mol | RDKit | |
| 251.235 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Muramic_acid | CAS Common Chemistry |
| Canonical SMILES | O=CC(N)C(OC(C(=O)O)C)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZHZYDXMAKUKNS-OZRXBMAMSA-N | CAS Common Chemistry |
| Melting Point | 153 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 150.30999999999997 Ų | RDKit |
| 150.31 Ų | RDKit | |
| LogP | -2.914999999999999 | RDKit |
| -2.915 | RDKit | |
| Molar Refractivity | 55.10960000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 251.100501884 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
Convert
Quick conversion
MW = 251.23 g/mol. Edit any field — others recompute live.
