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beta-Alanine

Athanor · official

C3H7NO2 · 89.09 g/mol

IUPAC name: 3-aminopropanoic acid

Also called 3-aminopropanoic acid, carnosine precursor

Amino acids
Open in Athanor
The structure of beta-Alanine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
3-aminopropanoic acid
Synonyms
3-aminopropanoic acid, carnosine precursor, 3-Aminopropanoic acid
+ 37 more

3-Aminopropionic acid, Abufene, Beta Alanine, beta-Aminopropionic acid, 2-Carboxyethylamine, omega-Aminopropionic acid, 3-Aminopropanoate, FEMA No. 3252, 11P2JDE17B, NSC-7603, DTXSID0030823, CHEBI:16958, 3 Aminopropionic Acid, I2-Alanine, RefChem:567109, beta Alanine Hydrochloride, Hydrochloride, beta-Alanine, beta Alanine, Monosodium Salt, DTXCID8010823, beta Alanine, Monopotassium Salt, 203-536-5, 3-ammoniopropanoate, 3-azaniumylpropanoate, H-beta-Ala-OH, Alanine, beta-, beta-Ala, 3-Aminopropionsaeure, .beta.-Alanine, Propanoic acid, 3-amino-, beta-Aminopropionsaeure, B-ALANINE, MFCD00008200, .beta.-Aminopropionic acid, ALANINE, BETA, b-Aminopropanoate, b-Aminopropionate, AI3-18470

Molecular formula
C3H7NO2
Empirical formula
C3H7NO2
Molecular weight
89.09 g/mol
Exact mass
89.04768
CAS number
107-95-9
PubChem CID
239
Canonical SMILES
C(CN)C(=O)O
Isomeric SMILES
C(CN)C(=O)O
InChI
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey
UCMIRNVEIXFBKS-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
6
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
2
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-3 PubChem
Complexity
52 PubChem
Stereocenters
None
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

  • C40.44%
  • H7.92%
  • N15.72%
  • O35.91%

Isotope pattern

100%89.0483.8%90.05091.052

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
-0.58 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.23 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 89.09
  • log P ≤ 5 (Crippen): -0.58
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

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 98.5% (322 of 327) of all reports.[1]

Safety data sheets on the supplier’s page: LGC Standards, Alfa Chemistry, Watanabe Chemical Ind..

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. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.