Beta-Aminoisobutyric Acid

Details

• Internal ID: 39b3a4e6-795e-4054-b0a8-1f02498ab45a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-amino-2-methylpropanoic acid
• InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChI Key: QCHPKSFMDHPSNR-UHFFFAOYSA-N
• Popularity: 774 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: -2.90
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• dl-3-Aminoisobutyric acid
• 144-90-1
• 3-Aminoisobutyric acid
• 10569-72-9
• Propanoic acid, 3-amino-2-methyl-
• dl-beta-Aminoisobutyric acid
• beta-Aminoisobutyric acid
• 3-Aminoisobutanoate
• alpha-Methyl-beta-alanine
• dl-3-Amino-2-methylpropionic acid
• 3-Amino-2-methylpropanoate
• 2-(Aminomethyl)propionic acid
• 2-Methyl-beta-alanine
• 3-amino-isobutanoic acid
• DL-3-Aminoisobutyricacid
• a-Methyl-b-alanine
• BAIB
• dl-.beta.-Aminoisobutyric acid
• 3-Amino-2-methylpropionic acid
• 3-Aminoisobutanoic acid
• DL-3-Aminoisobutyric acid hydrate
• MFCD00008145
• DL-2-Methyl-beta-alanine
• Isobutanoic acid, 3-amino-
• T68ALE2O9F
• (+/-)-3-Aminoisobutyric acid
• 3-amino-3-methyl-propionic acid
• CHEBI:27389
• (+/-)-beta-Aminoisobutyric acid
• (+/-)-3-Amino-2-methylpropanoic acid
• 3-Amino-isobutanoate
• BAIBA
• |A-Methyl-|A-alanine
• EINECS 205-644-8
• UNII-T68ALE2O9F
• aminoisobutanoate
• MFCD01076229
• MFCD07372875
• EINECS 234-154-7
• (1)-3-Amino-2-methylpropionic acid
• 2-Methyl-b-alanine
• b-Aminoisobutyric acid
• DL-2-Methyl-b-alanine
• ??-Methyl-??-alanine
• beta-amino-isobutyric acid
• bmse000828
• .beta.-Aminoisobutyric acid
• SCHEMBL2191
• 3-amino-2-methylpropanoicacid
• (+/-)-b-Aminoisobutyric acid
• 2-Methyl-3-aminopropionic acid
• DL-3-AminoisobutyricAcidHydrate
• CHEMBL3544550
• DTXSID10861821
• DL-3-Aminoisobutyric acid, 98%
• DL-3-Amino-2-methylpropanoic acid
• 3-amino-2(r,s)methylpropionic acid
• DL-2-METHYL-.BETA.-ALANINE
• (+/-)-3-Amino-2-methylpropanoate
• LMFA01100054
• s6134
• 3-amino-2(R,S)-methylpropionic acid
• AKOS003404809
• AKOS016843206
• AB00933
• AB08204
• AB35706
• CS-W013690
• HY-W012974
• (+/-)-3-amino-2-methylpropionic acid
• (+/-)-2-Methyl-3-aminopropanoic acid
• 3-AMINO-2-METHYL-PROPIONIC ACID
• BS-12724
• PROPANOIC ACID,3-AMINO-2-METHYL-
• SY009267
• SY020274
• SY245999
• (+/-)-.BETA.-AMINOISOBUTYRIC ACID
• A0324
• FT-0615042
• FT-0749585
• EN300-64468
• A-6050
• C05145
• A801304
• A808292
• Q2823212
• DL-beta-Aminoisobutyric acid, puriss., >=99.0% (NT)
• Z431542704
• E94C87B1-0A40-4734-863C-16C484E7EE63

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.8915	89.15%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6700	67.00%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9643	96.43%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9382	93.82%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.8396	83.96%
CYP2C9 substrate	+	0.6484	64.84%
CYP2D6 substrate	-	0.8262	82.62%
CYP3A4 inhibition	-	0.9835	98.35%
CYP2C9 inhibition	-	0.9201	92.01%
CYP2C19 inhibition	-	0.9726	97.26%
CYP2D6 inhibition	-	0.9646	96.46%
CYP1A2 inhibition	-	0.9374	93.74%
CYP2C8 inhibition	-	0.9981	99.81%
CYP inhibitory promiscuity	-	0.9879	98.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5646	56.46%
Carcinogenicity (trinary)	Non-required	0.5931	59.31%
Eye corrosion	-	0.6103	61.03%
Eye irritation	+	0.9633	96.33%
Skin irritation	-	0.6098	60.98%
Skin corrosion	-	0.6110	61.10%
Ames mutagenesis	-	0.8624	86.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.8364	83.64%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9148	91.48%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7397	73.97%
Acute Oral Toxicity (c)	III	0.5716	57.16%
Estrogen receptor binding	-	0.9332	93.32%
Androgen receptor binding	-	0.9150	91.50%
Thyroid receptor binding	-	0.9169	91.69%
Glucocorticoid receptor binding	-	0.9131	91.31%
Aromatase binding	-	0.9128	91.28%
PPAR gamma	-	0.8063	80.63%
Honey bee toxicity	-	0.9875	98.75%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9900	99.00%
Fish aquatic toxicity	-	0.8778	87.78%

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	95.92%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.83%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.47%	96.95%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.09%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.39%	96.47%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.80%	90.24%

Plants that contains it

• Lunaria annua

Cross-Links

• PubChem: 64956
• LOTUS: LTS0272315
• wikiData: Q2823212