3-Aminobutanoic acid

Details

• Internal ID: 9fa175e8-504e-4069-b21f-b45a0a5a411d
• 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-aminobutanoic acid
• SMILES (Canonical): CC(CC(=O)O)N
• SMILES (Isomeric): CC(CC(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChI Key: OQEBBZSWEGYTPG-UHFFFAOYSA-N
• Popularity: 735 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: -3.10
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 541-48-0
• 3-Aminobutyric acid
• beta-Aminobutyric acid
• Butanoic acid, 3-amino-
• 3-methyl-beta-alanine
• 4282SA5CTS
• CHEBI:37081
• NSC-77380
• DTXSID4040975
• BABA cpd
• RefChem:567257
• DTXCID2020975
• 208-783-2
• 220-617-0
• DL-3-Aminobutyric acid
• 2835-82-7
• DL-3-AMINO-N-BUTYRIC ACID
• DL-3-aminobutanoic acid
• BABA
• DL-beta-homo-alanine
• Carbocreatine
• Butyric acid, 3-amino-
• MFCD00008087
• (+/-)-3-Aminobutyric acid
• 3-amino-butyric acid
• 3-Amino-Butanoic acid
• rac 3-Aminobutyric Acid
• DL-.beta.-Aminobutyric acid
• (+/-)-3-aminobutanoic acid
• dl-beta-Amino-n-butyric acid
• NSC 77380
• H-beta-HoAla-OH.HCl
• 167222-96-0
• DL-beta-Aminobutyric acid
• R-3-Aminobutyric acid
• ss-Aminobutyric acid; 3-Aminobutanoic acid
• EINECS 208-783-2
• EINECS 220-617-0
• UNII-4282SA5CTS
• (3S)-3-Amino-butanoic acid
• b-Homoalanine
• AI3-26821
• Butyric acid, 3-amino-, DL-
• dl-3-Aminobutyric
• Tungsten(vi)oxychloride
• DL-.beta.-Aminobutyrate
• .beta.-Aminobutyric acid
• Dolutegravir Intermediates
• .beta.-Aminobutanoic acid
• 3-Amino-DL-Butyric acid
• AC1L1W9B
• DL-Beta-Aminobutyric Acid DL-3-Aminobutyric Acid
• SCHEMBL44574
• .beta.-Amino-n-butyric acid
• 3-Aminobutanoic acid, 97%
• Butyric acid, (.+-.)-
• MLS000069399
• (3R)-3-Amino-butanoic acid
• .beta.-Methyl-.beta.-alanine
• orb1296992
• SCHEMBL1917698
• SCHEMBL6365087
• 3-AMINO-N-BUTYRIC ACID
• CHEMBL1995111
• dl-.beta.-Amino-n-butyric acid
• SCHEMBL11585528
• SCHEMBL27485857
• 3-METHYL-.BETA.-ALANINE
• 3-Amino-(.+-.)-Butyric acid
• beta-AMINOBUTYRIC ACID [MI]
• 3-Amino-(.+-.)-Butanoic acid
• (RS)-3-AMINOBUTANOIC ACID
• (.+-.)-.beta.-Aminobutyric acid
• ALBB-014344
• NSC77380
• BUTYRIC ACID, .BETA.-AMINO-
• MSK163817
• SBB065941
• AKOS005174346
• Butanoic acid, 3-amino-, (+/-)-
• AB87426
• AB87563
• Butanoic acid, 3-amino-, (A+/-)-
• Butyric acid, 3-amino-, (.+-.)-
• CS-W009549
• FA33376
• HY-W008833
• (+/-)-3-AMINO-N-BUTYRIC ACID
• (+/-)-.BETA.-AMINOBUTYRIC ACID
• AS-11703
• BETA-AMINOBUTYRIC ACID, (+/-)-
• NCI60_041705
• SMR000058404
• SY022577
• DB-105356
• DB-105357
• ST2404905
• A0281
• NS00032974
• NS00083648
• EN300-23041
• F208617
• Q3604567
• 3-Aminobutanoic acid, Vetec(TM) reagent grade, 97%
• Z147647144
• 0B9FE31A-1286-4B2B-B64E-4A3871898B12
• 3-Aminobutyric acid;(+/-)-3-Aminobutyric acid;3-Aminobutanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.5174	51.74%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.6658	66.58%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.9703	97.03%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9467	94.67%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9771	97.71%
CYP3A4 substrate	-	0.8056	80.56%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.9677	96.77%
CYP2C9 inhibition	-	0.9496	94.96%
CYP2C19 inhibition	-	0.9773	97.73%
CYP2D6 inhibition	-	0.9608	96.08%
CYP1A2 inhibition	-	0.9216	92.16%
CYP2C8 inhibition	-	0.9982	99.82%
CYP inhibitory promiscuity	-	0.9911	99.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.6725	67.25%
Eye corrosion	-	0.8970	89.70%
Eye irritation	+	0.8735	87.35%
Skin irritation	-	0.6472	64.72%
Skin corrosion	+	0.6111	61.11%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8335	83.35%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.9451	94.51%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7153	71.53%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6788	67.88%
Acute Oral Toxicity (c)	III	0.6343	63.43%
Estrogen receptor binding	-	0.9603	96.03%
Androgen receptor binding	-	0.9100	91.00%
Thyroid receptor binding	-	0.9085	90.85%
Glucocorticoid receptor binding	-	0.9189	91.89%
Aromatase binding	-	0.9149	91.49%
PPAR gamma	-	0.9096	90.96%
Honey bee toxicity	-	0.9838	98.38%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9430	94.30%

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	96.25%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.28%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.35%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.78%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.35%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.47%	99.17%

Plants that contains it

• Allium sativum
• Cycas revoluta
• Pinellia ternata

Cross-Links

• PubChem: 10932
• NPASS: NPC66043
• ChEMBL: CHEMBL1995111
• LOTUS: LTS0127818
• wikiData: Q3604567