4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H25NO4 — CID 60949595

IUPAC4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOCC(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)13(4,12(16)17)7-11(15)14(5)10(3)8-18-6/h9-10H,7-8H2,1-6H3,(H,16,17)
InChIKeyODVKQCSUTREVFO-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.62
Rot. Bonds7

About 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60949595) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60949595
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOCC(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)13(4,12(16)17)7-11(15)14(5)10(3)8-18-6/h9-10H,7-8H2,1-6H3,(H,16,17)
InChIKeyODVKQCSUTREVFO-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 60948695
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 63981019
2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43579990
5-[1-methoxypropan-2-yl(methyl)amino]-5-oxopentanoic acid
CID 60949459
2-methyl-4-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43437642
2-ethyl-4-methoxy-2,3-dimethylbutanoic acid
CID 79426238
2-methyl-4-[methyl(1-pyridin-4-ylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950477
3-[1-methoxypropan-2-yl(methyl)amino]-2,2-dimethylpropanoic acid
CID 62271402
2-[1-methoxypropan-2-yl(methyl)amino]-2-methylbutanoic acid
CID 114995148
4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61042046
4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 82706184
5-hydroxy-N-(1-methoxypropan-2-yl)-N-methylpentanamide
CID 79198964

Frequently Asked Questions

What is the IUPAC name of 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 60949595) is 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is COCC(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is ODVKQCSUTREVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)13(4,12(16)17)7-11(15)14(5)10(3)8-18-6/h9-10H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60949595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).