2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid

C11H21NO5S — CID 54931765

IUPAC2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-8(2)11(3,10(14)15)7-9(13)12-5-6-18(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyIDZKUVOOMDCOIJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.28
Rot. Bonds7

About 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 54931765) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID54931765
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-8(2)11(3,10(14)15)7-9(13)12-5-6-18(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyIDZKUVOOMDCOIJ-UHFFFAOYSA-N
XLogP0.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61241356
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325
2-methyl-4-(2-morpholin-4-ylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529638
4-hydroxy-N-(2-methylsulfonylethyl)pentanamide
CID 79192328
4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61324907
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid (CID 54931765) is 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is IDZKUVOOMDCOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-8(2)11(3,10(14)15)7-9(13)12-5-6-18(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 54931765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).