3-Aminobutyric acid
Athanor · official
C4H9NO2 · 103.12 g/mol
IUPAC name: (3R)-3-aminobutanoic acid
Also called beta-aminobutyric acid, BABA
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- (3R)-3-aminobutanoic acid
- Synonyms
- beta-aminobutyric acid, BABA, (R)-3-Aminobutanoic Acid
+ 38 more
(-)-3-Aminobutyric acid, RefChem:407284, 868-214-4, (3R)-3-aminobutanoic acid, (R)-3-AMINOBUTYRIC ACID, R-3-Aminobutyric acid, Butanoic acid, 3-amino-, (3R)-, (R)-HOMO-BETA-ALANINE, MFCD00211284, (R)-3-AminobutanoicAcid, D-A-Homoalanine, (R)-3-Amino-butyric acid, DTXSID10420710, EN300-60248, D-3-Aminobutyric acid, (R)-3-Amino-butyricacid, D-beta-Aminobutyric acid, R-3-Abu-OH, AM20100009, (-)-3-Aminobutanoic acid, 3-(R)-amino-butyric acid, (R)-beta-aminobutanoic acid, 3-Aminobutyric acid, (R)-, SCHEMBL598845, SCHEMBL4764447, 3-Aminobutanoic acid, (3R)-, H-D-|A-Ala(3-Me)-OH, OQEBBZSWEGYTPG-GSVOUGTGSA-N, 4688V54URF, STL556068, AKOS005146085, AKOS015995185, CS-W005235, GS-4128, FA139847, SY019803, DB-027181, A3308
- Molecular formula
- C4H9NO2
- Empirical formula
- C4H9NO2
- Molecular weight
- 103.12 g/mol
- Exact mass
- 103.06333
- CAS number
- 541-48-0
- PubChem CID
- 5706670
- Canonical SMILES
- CC(CC(=O)O)N
- Isomeric SMILES
- C[C@H](CC(=O)O)N
- InChI
- InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
- InChIKey
- OQEBBZSWEGYTPG-GSVOUGTGSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 7
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.75
- H-bond donors
- 2
- H-bond acceptors
- 2 computed here · PubChem 3
- Rotatable bonds
- 2
- TPSA (Ų)
- 63.3
- Formal charge
- 0
- XLogP3
- -3.1 PubChem
- Complexity
- 72 PubChem
- Stereocenters
- 1 definedCIP: C2: R
- 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
- C46.59%
- H8.80%
- N13.58%
- O31.03%
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
- -0.19 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.23 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.65 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 103.12
- log P ≤ 5 (Crippen): -0.19
- 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
Warning
From European Chemicals Agency (ECHA). Source [1].
- Harmful or irritant
- H315Causes skin irritation
- H319Causes serious eye irritation
- H335May cause respiratory irritation
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Safety data sheets on the supplier’s page: Enamine, TCI (Tokyo Chemical Industry), AppChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- GC-MSSpectraBase
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]SpectraBase · 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.