(2S)-2-amino-3-acetamidopropanoic acid

Details

• Internal ID: fb1c4719-8950-4c9d-ac1e-7eec0b071850
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2S)-3-acetamido-2-aminopropanoic acid
• SMILES (Canonical): CC(=O)NCC(C(=O)O)N
• SMILES (Isomeric): CC(=O)NC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H10N2O3/c1-3(8)7-2-4(6)5(9)10/h4H,2,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
• InChI Key: YSPAKPPINKSOKX-BYPYZUCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀N₂O₃
• Molecular Weight: 146.14 g/mol
• Exact Mass: 146.06914219 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• AKOS006341028
• (2S)-2-amino-3-acetamidopropanoic acid
• 20584-70-7
• (2~{S})-3-acetamido-2-azanyl-propanoic acid
• EN300-2994165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8343	83.43%
Caco-2	-	0.9628	96.28%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4602	46.02%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9651	96.51%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9554	95.54%
P-glycoprotein inhibitior	-	0.9860	98.60%
P-glycoprotein substrate	-	0.9309	93.09%
CYP3A4 substrate	-	0.7619	76.19%
CYP2C9 substrate	-	0.6406	64.06%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9789	97.89%
CYP2C9 inhibition	-	0.9600	96.00%
CYP2C19 inhibition	-	0.9475	94.75%
CYP2D6 inhibition	-	0.9723	97.23%
CYP1A2 inhibition	-	0.9368	93.68%
CYP2C8 inhibition	-	0.9929	99.29%
CYP inhibitory promiscuity	-	0.9951	99.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.7351	73.51%
Eye corrosion	-	0.9758	97.58%
Eye irritation	-	0.8085	80.85%
Skin irritation	-	0.8078	80.78%
Skin corrosion	-	0.9693	96.93%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8612	86.12%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9354	93.54%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6805	68.05%
Acute Oral Toxicity (c)	III	0.5003	50.03%
Estrogen receptor binding	-	0.9277	92.77%
Androgen receptor binding	-	0.8685	86.85%
Thyroid receptor binding	-	0.8897	88.97%
Glucocorticoid receptor binding	-	0.8545	85.45%
Aromatase binding	-	0.9213	92.13%
PPAR gamma	-	0.9629	96.29%
Honey bee toxicity	-	0.9766	97.66%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.8858	88.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.61%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.75%	92.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.38%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.93%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.27%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.97%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.11%	94.33%

Plants that contains it

• Acacia paradoxa

Cross-Links

• PubChem: 12760440
• LOTUS: LTS0254711
• wikiData: Q105360385