(r)-3-Amino-4-methylpentanoic acid

Details

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Internal ID 82ccc0c0-0959-4110-a80d-e7b74fc78299
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 (3R)-3-amino-4-methylpentanoic acid
SMILES (Canonical) CC(C)C(CC(=O)O)N
SMILES (Isomeric) CC(C)[C@@H](CC(=O)O)N
InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
InChI Key GLUJNGJDHCTUJY-RXMQYKEDSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C6H13NO2
Molecular Weight 131.17 g/mol
Exact Mass 131.094628657 g/mol
Topological Polar Surface Area (TPSA) 63.30 Ų
XlogP -2.10
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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75992-50-6
(3R)-3-amino-4-methylpentanoic acid
(3R)-beta-Leucine
(r)-beta-homovaline
(r)-homo-beta-valine
(r)-3-amino-4-methyl-pentanoic acid
L-beta-Leucine
(3R)-3-Amino-4-methylvaleric acid
L-beta-homovaline
Pentanoic acid, 3-amino-4-methyl-, (3R)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (r)-3-Amino-4-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7296 72.96%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Lysosomes 0.6759 67.59%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.9677 96.77%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9499 94.99%
P-glycoprotein inhibitior - 0.9801 98.01%
P-glycoprotein substrate - 0.9688 96.88%
CYP3A4 substrate - 0.7918 79.18%
CYP2C9 substrate + 0.6594 65.94%
CYP2D6 substrate - 0.7987 79.87%
CYP3A4 inhibition - 0.9644 96.44%
CYP2C9 inhibition - 0.9464 94.64%
CYP2C19 inhibition - 0.9701 97.01%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition - 0.9975 99.75%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.7297 72.97%
Eye corrosion - 0.8308 83.08%
Eye irritation + 0.7639 76.39%
Skin irritation - 0.6218 62.18%
Skin corrosion - 0.5000 50.00%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7804 78.04%
Micronuclear - 0.6226 62.26%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.6813 68.13%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6705 67.05%
Acute Oral Toxicity (c) III 0.7377 73.77%
Estrogen receptor binding - 0.9114 91.14%
Androgen receptor binding - 0.8728 87.28%
Thyroid receptor binding - 0.8687 86.87%
Glucocorticoid receptor binding - 0.8743 87.43%
Aromatase binding - 0.9239 92.39%
PPAR gamma - 0.7961 79.61%
Honey bee toxicity - 0.9834 98.34%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.9400 94.00%
Fish aquatic toxicity - 0.9072 90.72%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 97.47% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.32% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.84% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.96% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.14% 99.17%
CHEMBL3776 Q14790 Caspase-8 80.50% 97.06%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 2761558
LOTUS LTS0045165
wikiData Q27098137