(2S)-2-aminopentanamide

Details

• Internal ID: 764538f5-3367-41c2-ba2f-c6d04ab4eb0f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: (2S)-2-aminopentanamide
• SMILES (Canonical): CCCC(C(=O)N)N
• SMILES (Isomeric): CCC[C@@H](C(=O)N)N
• InChI: InChI=1S/C5H12N2O/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1
• InChI Key: UZRUKLJLGXLGDM-BYPYZUCNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂N₂O
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.094963011 g/mol
• Topological Polar Surface Area (TPSA): 69.10 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.40
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• L-norvalinamide
• 7324-06-3
• Norvalinamid
• SCHEMBL2266247
• CHEMBL4538528
• UZRUKLJLGXLGDM-BYPYZUCNSA-N
• AKOS006337414
• EN300-206211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Lysosomes	0.5178	51.78%
OATP2B1 inhibitior	-	0.8436	84.36%
OATP1B1 inhibitior	+	0.9726	97.26%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8891	88.91%
P-glycoprotein inhibitior	-	0.9880	98.80%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	-	0.7697	76.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7578	75.78%
CYP3A4 inhibition	-	0.8028	80.28%
CYP2C9 inhibition	-	0.9247	92.47%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.8751	87.51%
CYP1A2 inhibition	-	0.7308	73.08%
CYP2C8 inhibition	-	0.9950	99.50%
CYP inhibitory promiscuity	-	0.8398	83.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6888	68.88%
Eye corrosion	-	0.7907	79.07%
Eye irritation	+	0.6281	62.81%
Skin irritation	-	0.7210	72.10%
Skin corrosion	-	0.7852	78.52%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8074	80.74%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9101	91.01%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6212	62.12%
Acute Oral Toxicity (c)	III	0.7021	70.21%
Estrogen receptor binding	-	0.9235	92.35%
Androgen receptor binding	-	0.9007	90.07%
Thyroid receptor binding	-	0.8696	86.96%
Glucocorticoid receptor binding	-	0.9155	91.55%
Aromatase binding	-	0.9018	90.18%
PPAR gamma	-	0.8031	80.31%
Honey bee toxicity	-	0.9766	97.66%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8904	89.04%

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	96.94%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.05%	96.95%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.65%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.15%	92.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.73%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.04%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.00%	96.61%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.21%	100.00%
CHEMBL233	P35372	Mu opioid receptor	82.53%	97.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.42%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	81.18%	90.17%
CHEMBL236	P41143	Delta opioid receptor	80.47%	99.35%

Plants that contains it

• Juncus effusus
• Malus pumila

Cross-Links

• PubChem: 447593
• NPASS: NPC11311