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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
Names and Synonyms:
Acetylcarnosine
L-Histidine, N-acetyl-β-alanyl-
L-Histidine, N-(N-acetyl-β-alanyl)-
Histidine, N-(N-acetyl-β-alanyl)-, L-
N-Acetyl-β-alanyl-L-histidine
N-Acetylcarnosine
N-(N-Acetyl-β-alanyl)histidine
N-Acetyl-L-carnosine
Can-C
(S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoicacid
Identifiers:
SMILES:
CC(O)=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
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
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 | 268.27 g/mol | CAS Common Chemistry |
| 268.27299999999997 g/mol | RDKit | |
| 268.117154992 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 |
| Acetylcarnosine | 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 |
| LogP | 0.7284000000000002 | RDKit |
| Molar Refractivity | 69.00110000000002 | RDKit |
