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2-Aminoisobutyric acid

Athanor · official

C4H9NO2 · 103.12 g/mol

IUPAC name: 2-amino-2-methylpropanoic acid

Also called Aib, alpha-aminoisobutyric acid, helix former

Amino acids
Open in Athanor
The structure of 2-Aminoisobutyric acid
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses serious eye irritation

Names and identifiers

IUPAC name
2-amino-2-methylpropanoic acid
Synonyms
Aib, alpha-aminoisobutyric acid, helix former
+ 38 more

2-Amino-2-methylpropanoic acid, ALPHA-AMINOISOBUTYRIC ACID, Alanine, 2-methyl-, alpha-Methylalanine, alpha-Aminoisobutanoic acid, alpha,alpha-Dimethylglycine, Aminoisobutyric acid, 1E7ZW41IQU, CB 1637, CHEBI:27971, NSC-16590, RefChem:465156, 200-544-0, 2-Methylalanine, H-Aib-OH, 2-Amino-2-methylpropionic acid, NSC 16590, a-Aminoisobutyric acid, 2-amino-2-methyl-propanoic acid, AIB, Propionic acid, 2-amino-2-methyl-, MFCD00008049, 2-Aminoisobutyrate, 2,2-dimethylglycine, 2-amino-isobutyric acid, 2-methyl alanine, a-Aminoisobutyrate, 2-Amino-2-methylpropanoate, .alpha.-Aminoisobutyric acid, .alpha.-Aminoisobutanoic acid, 2-methyl-L-alanine, alpha-Aminoisobutyrate, .alpha.-Methylalanine, .alpha.,.alpha.-Dimethylglycine, 4-04-00-02616 (Beilstein Handbook Reference), Propanoic acid, 2-amino-2-methyl-, s6270, DB02952

Molecular formula
C4H9NO2
Empirical formula
C4H9NO2
Molecular weight
103.12 g/mol
Exact mass
103.06333
CAS number
62-57-7
PubChem CID
6119
Canonical SMILES
CC(C)(C(=O)O)N
Isomeric SMILES
CC(C)(C(=O)O)N
InChI
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
InChIKey
FUOOLUPWFVMBKG-UHFFFAOYSA-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
1
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-2.8 PubChem
Complexity
87 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs 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

100%103.0634.9%104.066105.068

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)
-0.29 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.22 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: 63 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H319Causes serious eye irritation (93.7% of reports)

Precautionary statements: P264+P265, P280, P305+P351+P338, P337+P317

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 6.3% (4 of 63) of reports.
  • [1] European Chemicals Agency (ECHA) · 63 reports · WarningH319

Safety data sheets on the supplier’s page: Vitas-M Laboratory, Biosynth, LGC Standards.

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.