2-Aminobutyric acid
Athanor · official
C4H9NO2 · 103.12 g/mol
IUPAC name: (2S)-2-aminobutanoic acid
Also called alpha-aminobutyric acid, AABA, homoalanine
WarningMay cause an allergic skin reactionNames and identifiers
- IUPAC name
- (2S)-2-aminobutanoic acid
- Synonyms
- alpha-aminobutyric acid, AABA, homoalanine
+ 39 more
Butanoic acid, 2-amino-, (2S)-, (-)-2-Aminobutyric acid, RefChem:390918, L-2-Aminobutyric acid, (S)-2-Aminobutanoic acid, (2S)-2-aminobutanoic acid, h-abu-oh, L-alpha-Aminobutyric acid, L-(+)-2-aminobutyric acid, L-Butyrine, (S)-(+)-2-Aminobutyric Acid, l-aminobutyric acid, (S)-2-Amino-butyric acid, (S)-2-Aminobutyric acid, L-alpha-Amino-n-butyric acid, MFCD00064415, h-2-abu-oh, L-alpha-Aminobutyrate, 2S-amino-butanoic acid, L-homoalanine, L-Ethylglycine, S-Butyrine, 2-Aminobutyric acid, L-, h-abu(2)-oh, L-2-Aminobuttersaeure, Butanoic acid, 2-amino-, (S)-, (S)-amino butyric acid, (2S)-2-aminobutanoate, 0QAJ5KN9IM, l-2-amino-n-butyric acid, (S)-2-amino-Butanoic acid, alpha-Aminobutyric acid, L-, (+)-alpha-Aminobutyric acid, (S)-2-Aminobutanoate, CHEMBL1230782, Butyric acid, 2-amino-, L-, l-2-aminobutanoic acid, C02356, L-a-aminobutyric acid
- Molecular formula
- C4H9NO2
- Empirical formula
- C4H9NO2
- Molecular weight
- 103.12 g/mol
- Exact mass
- 103.06333
- CAS number
- 1492-24-6
- PubChem CID
- 80283
- Canonical SMILES
- CCC(C(=O)O)N
- Isomeric SMILES
- CC[C@@H](C(=O)O)N
- InChI
- InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
- InChIKey
- QWCKQJZIFLGMSD-VKHMYHEASA-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
- -2.5 PubChem
- Complexity
- 72 PubChem
- Stereocenters
- 1 definedCIP: C3: 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
- 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
- 2.66 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
Most widely reported: 57 company reports to ECHA. Source [1].
- Harmful or irritant
- H317May cause an allergic skin reaction (96.5% of reports)
Precautionary statements: P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501
Safety data sheets on the supplier’s page: BOC Sciences, Activate Scientific, BenchChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · Water) · SpectraBase
- 13C NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) · Positive) · MassBank Europe (JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph. · GC-EI-TOF · POSITIVE) · MassBank Europe (JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph. · GC-FI-TOF · POSITIVE)
- MS-MSHuman Metabolome Database (HMDB) (LC-ESI-QQ (API3000, Applied Biosystems) · Negative) · Human Metabolome Database (HMDB) (LC-ESI-QQ (API3000, Applied Biosystems) · Negative) · 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 · POSITIVE) · 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 (Bruker Tensor 27 FT-IR · KBr1)
- ATR-IRSpectraBase (Bio-Rad FTS · 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]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [6]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.