2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C14H27NO3 — CID 43437642

IUPAC2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCCCCN(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H27NO3/c1-6-7-8-9-15(5)12(16)10-14(4,11(2)3)13(17)18/h11H,6-10H2,1-5H3,(H,17,18)
InChIKeyFVENKFKFGAIGMF-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.77
Rot. Bonds8

About 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43437642) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43437642
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCCCCN(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H27NO3/c1-6-7-8-9-15(5)12(16)10-14(4,11(2)3)13(17)18/h11H,6-10H2,1-5H3,(H,17,18)
InChIKeyFVENKFKFGAIGMF-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.77
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-[butyl(ethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43437509
4-[(2-amino-2-oxoethyl)-butylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948274
2-methyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 63207711
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 63981019
4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61042046
N-heptyl-2-[3-[2-[heptyl(methyl)amino]-2-oxoethoxy]butan-2-yloxy]-N-methylacetamide
CID 604826
4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60949595
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
hexadecyl(methyl)carbamic acid
CID 15173799
2-methyl-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43526164
N,N'-didodecyl-N,N'-dimethyl-3-oxopentanediamide
CID 164993773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 43437642) is 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CCCCCN(C)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is FVENKFKFGAIGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-7-8-9-15(5)12(16)10-14(4,11(2)3)13(17)18/h11H,6-10H2,1-5H3,(H,17,18).
What are the key properties of 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43437642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).