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Molecule
Acetylcarnosine
CAS: 56353-15-2 · C11H16N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56353-15-2
- Molecular Formula
- C11H16N4O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
56353-15-2
SMILES
CC(O)=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI Key
BKAYIFDRRZZKNF-VIFPVBQESA-N
InChI
InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1
Names and Synonyms
- Acetylcarnosine Synonym
- L-Histidine, N-acetyl-β-alanyl- Synonym
- L-Histidine, N-(N-acetyl-β-alanyl)- Synonym
- Histidine, N-(N-acetyl-β-alanyl)-, L- Synonym
- N-Acetyl-β-alanyl-L-histidine Synonym
- N-Acetylcarnosine Synonym
- N-(N-Acetyl-β-alanyl)histidine Synonym
- N-Acetyl-L-carnosine Synonym
- Can-C Synonym
- (S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.27299999999997 g/mol | RDKit | |
| 268.273 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylcarnosine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)CCNC(=O)C)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BKAYIFDRRZZKNF-VIFPVBQESA-N | CAS Common Chemistry |
| Name | N-Acetyl-L-carnosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.16 Ų | RDKit |
| 126.87 Ų | chempirical lib | |
| LogP | 0.7284000000000002 | RDKit |
| 0.7284 | RDKit | |
| Molar Refractivity | 69.00110000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 268.117154992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 268.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N4O4.
