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Carnosine
CAS: 305-84-0 | C9H14N4O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
305-84-0
Molecular Formula:
C9H14N4O3
Molecular Mass:
226.24 g/mol
Names and Synonyms:
Carnosine
L-Histidine, β-alanyl-
Carnosine
β-Alanyl-L-histidine
β-Alanylhistidine
Ignotine
L-Carnosine
Karnozin
N-(β-Alanyl)-L-histidine
NSC 524045
Sevitin
2: PN: WO2009033754 PAGE: 98 claimed protein
Ignotin
Dragosine
(2S)-2-(3-Aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
(2S)-2-(3-Aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid
Identifiers:
SMILES:
NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI:
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Key Properties
Melting Point
260 °C
CAS Common Chemistry
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 | 226.24 g/mol | CAS Common Chemistry |
| 226.23600000000002 g/mol | RDKit | |
| 226.106590308 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carnosine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)CCN)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | L-Carnosine | CAS Common Chemistry |
| Carnosine | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.58999999999999 Ų | RDKit |
| LogP | -0.28930000000000083 | RDKit |
| Molar Refractivity | 57.45070000000001 | RDKit |
