Carnosine
Athanor · official
C9H14N4O3 · 226.23 g/mol
IUPAC name: (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Also called beta-alanyl-L-histidine, muscle dipeptide
Names and identifiers
- IUPAC name
- (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
- Synonyms
- beta-alanyl-L-histidine, muscle dipeptide, L-Carnosine
+ 37 more
beta-Alanyl-L-histidine, Ignotine, Karnozin, Karnozzn, L-Histidine, beta-alanyl-, (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid, Nalpha-(beta-alanyl)-L-histidine, L-HISTIDINE, N-beta-ALANYL-, 8HO6PVN24W, CHEBI:15727, N-beta-alanyl-L-histidine, NSC-524045, (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid, DTXSID80879594, (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid, L Carnosine, beta Alanylhistidine, Hydrochloride, Carnosine, RefChem:574695, DTXCID301017603, (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate, (2S)-2-((3-Amino-1-Oxopropyl)Amino)-3-(3H-Imidazol-4-Yl)Propanoic Acid, 206-169-9, (3-aminopropanoyl)-L-histidine, N-2-M, MFCD00005207, N-b-alanyl-L-Histidine, .beta.-Alanyl-L-histidine, NSC 524045, BRN 0087671, (S)-2-(3-Aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid, B-Ala-his-oh, (2S)-2-(3-aminopropanoylamino)-3-imidazol-4-ylpropanoic acid, (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid, UNII-8HO6PVN24W, L-Histidine, N-.beta.-alanyl-, Sevitin
- Molecular formula
- C9H14N4O3
- Empirical formula
- C9H14N4O3
- Molecular weight
- 226.23 g/mol
- Exact mass
- 226.10659
- CAS number
- 305-84-0
- PubChem CID
- 439224
- Canonical SMILES
- C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
- Isomeric SMILES
- C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
- 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
- InChIKey
- CQOVPNPJLQNMDC-ZETCQYMHSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 16
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.44
- H-bond donors
- 4
- H-bond acceptors
- 4 computed here · PubChem 5
- Rotatable bonds
- 6
- TPSA (Ų)
- 121.1 computed here · PubChem 121
- Formal charge
- 0
- XLogP3
- -4 PubChem
- Complexity
- 259 PubChem
- Stereocenters
- 1 definedCIP: C7: S
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C47.78%
- H6.24%
- N24.77%
- O21.22%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -1.13 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.37 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.03 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 226.24
- log P ≤ 5 (Crippen): -1.13
- H-bond donors ≤ 5: 4
- H-bond acceptors ≤ 10: 4
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
This chemical does not meet GHS hazard criteria for 99% (104 of 105) of all reports.[1]
Safety data sheets on the supplier’s page: AstaTech, Inc., TimTec, InvivoChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · Water) · SpectraBase
- 13C NMRHuman Metabolome Database (HMDB) (Bruker · 125 MHz · Water) · Human Metabolome Database (HMDB) (400 MHz · H2O) · SpectraBase
- 1H-1H NMRHuman Metabolome Database (HMDB)
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSNIST Mass Spectrometry Data Center
- MS-MSHuman Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
- FTIRSpectraBase (Mull)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.