3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid

C11H21NO3 — CID 115164692

IUPAC3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
SMILESCCCCCN(C)C(=O)C(C)CC(=O)O
InChIInChI=1S/C11H21NO3/c1-4-5-6-7-12(3)11(15)9(2)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyJWQIBAVFNRJIDO-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.75
Rot. Bonds7

About 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid

3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid (PubChem CID 115164692) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
PubChem CID115164692
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
SMILESCCCCCN(C)C(=O)C(C)CC(=O)O
InChIInChI=1S/C11H21NO3/c1-4-5-6-7-12(3)11(15)9(2)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyJWQIBAVFNRJIDO-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889658
3-methyl-4-[methyl(3-methylbutyl)amino]-4-oxobutanoic acid
CID 115164617
N,2-dimethyl-3-(methylamino)-N-pentylpropanamide
CID 79195913
3-[methyl(pentyl)amino]butanoic acid
CID 43537465
3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
CID 115186289
(2R,3S)-2,3-dihydroxy-N-methyl-N-pentylbutanamide
CID 143155247
N-butyl-N,2-dimethylpropanamide
CID 21413636
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
3-methyl-4-[methyl(pentyl)amino]butanoic acid
CID 115220106
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265
N-methyl-N-pentyl-2-phenylpropanamide
CID 90809964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid (CID 115164692) is 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid is CCCCCN(C)C(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid?
The InChIKey is JWQIBAVFNRJIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-5-6-7-12(3)11(15)9(2)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid?
3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).