Anserine
Athanor · official
C10H16N4O3 · 240.26 g/mol
IUPAC name: (2S)-2-(3-aminopropanoylamino)-3-(1-methylimidazol-4-yl)propanoic acid
Also called beta-alanyl-1-methyl-L-histidine, methylcarnosine
Names and identifiers
- IUPAC name
- (2S)-2-(3-aminopropanoylamino)-3-(1-methylimidazol-4-yl)propanoic acid
- Synonyms
- beta-alanyl-1-methyl-L-histidine, methylcarnosine, Balenine
+ 21 more
(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid, RefChem:1077463, L-balenine, NA-(3-aminopropanoyl)-Nt-methyl-L-histidine, isoanserine, (2S)-2-(3-aminopropanoylamino)-3-(1-methylimidazol-4-yl)propanoic acid, betaAla-His(1-Me), Nalpha-beta-Alanyl-1-methyl-L-histidine, .beta.-Ala-3-methyl-His, SCHEMBL2483392, 331-38-4(free), .beta.-Alanyl-3-methylhistidine, beta-alanyl-1-methyl-l-histidine, CHEBI:193825, histidine, beta-alanyl-1-methyl-, SLRNWACWRVGMKD-QMMMGPOBSA-N, Beta-alanyl-n tau-methyl histidine, L-Histidine, beta-alanyl-1-methyl-, L-Balenine pound TFA salt pound(c), L-BalenineDiscontinued, see B115520, 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate
- Molecular formula
- C10H16N4O3
- Empirical formula
- C10H16N4O3
- Molecular weight
- 240.26 g/mol
- Exact mass
- 240.12224
- CAS number
- 584-85-0
- PubChem CID
- 10198648
- Canonical SMILES
- CN1C=C(N=C1)CC(C(=O)O)NC(=O)CCN
- Isomeric SMILES
- CN1C=C(N=C1)C[C@@H](C(=O)O)NC(=O)CCN
- InChI
- InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
- InChIKey
- SLRNWACWRVGMKD-QMMMGPOBSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 17
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.5
- H-bond donors
- 3
- H-bond acceptors
- 4 computed here · PubChem 5
- Rotatable bonds
- 6
- TPSA (Ų)
- 110.2 computed here · PubChem 110
- Formal charge
- 0
- XLogP3
- -4 PubChem
- Complexity
- 285 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
- C49.99%
- H6.71%
- N23.32%
- O19.98%
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
- -1.12 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.45 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.91 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 240.26
- log P ≤ 5 (Crippen): -1.12
- H-bond donors ≤ 5: 3
- 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
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: BOC Sciences, BenchChem, CymitQuimica.
Always read the supplier’s safety data sheet before working with it.
Spectra
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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [2]NIST Mass Spectrometry Data Center · Linked only · 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.