4-Trimethylammoniobutanoate

Details

• Internal ID: ab770af7-649a-4590-877d-3be80ff9dfdd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
• IUPAC Name: 3-carboxypropyl(trimethyl)azanium
• SMILES (Canonical): C[N+](C)(C)CCCC(=O)O
• SMILES (Isomeric): C[N+](C)(C)CCCC(=O)O
• InChI: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
• InChI Key: JHPNVNIEXXLNTR-UHFFFAOYSA-O
• Popularity: 156 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆NO₂+
• Molecular Weight: 146.21 g/mol
• Exact Mass: 146.118103753 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 0.10

Synonyms

• 4-TRIMETHYLAMMONIOBUTANOATE
• 3-carboxy-N,N,N-trimethylpropan-1-aminium
• 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-
• (3-carboxypropyl)trimethylazanium
• 3-carboxypropyl(trimethyl)azanium
• 4-(trimethylammonio)butanoic acid
• Deoxycarnitine hydrochloride
• 3-carboxypropyl-trimethyl-ammonium
• NM2
• 4c5w
• bmse000794
• bmse000894
• C01181
• SCHEMBL172269
• CHEBI:1941
• (3-Carboxypropyl)trimethylammonium
• DTXSID501043024
• PD098599
• Q27105530
• NM3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	93.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.73%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134
• LOTUS: LTS0100125
• wikiData: Q27105530