2-Aminoisobutyric acid

Details

• Internal ID: 29ed9a9c-d89f-4175-8ec4-c9455c945905
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-2-methylpropanoic acid
• SMILES (Canonical): CC(C)(C(=O)O)N
• SMILES (Isomeric): CC(C)(C(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
• InChI Key: FUOOLUPWFVMBKG-UHFFFAOYSA-N
• Popularity: 2,194 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂
• Molecular Weight: 103.12 g/mol
• Exact Mass: 103.063328530 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 62-57-7
• 2-Methylalanine
• 2-Amino-2-methylpropanoic acid
• ALPHA-AMINOISOBUTYRIC ACID
• H-Aib-OH
• Alanine, 2-methyl-
• 2-Amino-2-methylpropionic acid
• alpha-Methylalanine
• alpha-Aminoisobutanoic acid
• NSC 16590
• alpha,alpha-Dimethylglycine
• a-Aminoisobutyric acid
• AIB
• 2-amino-2-methyl-propanoic acid
• Propionic acid, 2-amino-2-methyl-
• MFCD00008049
• 2-amino-isobutyric acid
• a-Aminoisobutyrate
• 2-Amino-2-methylpropanoate
• 2-Aminoisobutyrate
• .alpha.-Aminoisobutyric acid
• .alpha.-Aminoisobutanoic acid
• 2,2-dimethylglycine
• .alpha.-Methylalanine
• a-Aminoisobutanoic acid
• 1E7ZW41IQU
• .alpha.,.alpha.-Dimethylglycine
• CHEBI:27971
• NSC-16590
• EINECS 200-544-0
• UNII-1E7ZW41IQU
• CB 1637
• BRN 0506496
• a-Methylalanine
• AI3-15082
• 2-methyl alanine
• a-Aminoisobutanoate
• a,a-Dimethylglycine
• Aminoisobutyric acid
• 2-methyl-L-alanine
• alpha-Aminoisobutyrate
• alpha-Aminoisobutanoate
• .alpha.-Aminoisobutyrate
• Enzalutamide impurity 15
• alpha -aminoisobutyric acid
• SCHEMBL23312
• 4-04-00-02616 (Beilstein Handbook Reference)
• WLN: ZX1&1&VQ
• 2-Aminoisobutyric acid, 98%
• CHEMBL1230906
• DTXSID0058772
• 2-amino-2-methyl-propionic acid
• CS-B0930
• HY-Y0124
• NSC16590
• Propanoic acid, 2-amino-2-methyl-
• AC8052
• LMFA01100053
• s6270
• AKOS000195995
• AB00918
• AC-2694
• DB02952
• NSC-16590;2-Methylalanine;H-Aib-OH
• 765258-64-8
• AS-15790
• BP-12097
• SY002590
• .ALPHA.-AMINOISOBUTYRIC ACID [MI]
• A0323
• AM20100517
• BB 0253767
• FT-0611252
• FT-0635088
• FT-0671434
• EN300-53414
• A-6036
• A22742
• C03665
• J-300332
• Q4596860
• alpha-Aminoisobutyric acid, puriss., >=99.0% (NT)
• 5085F756-CF99-4860-BBBD-469F4BDEF53C
• F8889-8339
• Z317024776
• InChI=1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7
• N-Me-alanine;N-Me-ala-oh; DL-2-Amino-iso-butyric acid;H-2-Aminoisobutyric acid
• 65503-84-6
• 857402-27-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	-	0.6020	60.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6987	69.87%
OATP2B1 inhibitior	-	0.8670	86.70%
OATP1B1 inhibitior	+	0.9823	98.23%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9317	93.17%
P-glycoprotein inhibitior	-	0.9901	99.01%
P-glycoprotein substrate	-	0.9939	99.39%
CYP3A4 substrate	-	0.7885	78.85%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8240	82.40%
CYP3A4 inhibition	-	0.9116	91.16%
CYP2C9 inhibition	-	0.9537	95.37%
CYP2C19 inhibition	-	0.9600	96.00%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.6361	63.61%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9864	98.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5374	53.74%
Carcinogenicity (trinary)	Non-required	0.6486	64.86%
Eye corrosion	-	0.9325	93.25%
Eye irritation	+	0.8314	83.14%
Skin irritation	-	0.5168	51.68%
Skin corrosion	-	0.5600	56.00%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8312	83.12%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9547	95.47%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5694	56.94%
Acute Oral Toxicity (c)	III	0.7198	71.98%
Estrogen receptor binding	-	0.9432	94.32%
Androgen receptor binding	-	0.9231	92.31%
Thyroid receptor binding	-	0.8598	85.98%
Glucocorticoid receptor binding	-	0.9161	91.61%
Aromatase binding	-	0.9208	92.08%
PPAR gamma	-	0.9092	90.92%
Honey bee toxicity	-	0.9747	97.47%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.8124	81.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.52%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6119
• LOTUS: LTS0156458
• wikiData: Q4596860