2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid

C11H21NO5S — CID 104539544

IUPAC2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C(C)C(=O)NCC(C)C
InChIInChI=1S/C11H21NO5S/c1-5-9(11(14)15)18(16,17)8(4)10(13)12-6-7(2)3/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyWWXZHVDVDPLSAL-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.43
Rot. Bonds7

About 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid

2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid (PubChem CID 104539544) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid
PubChem CID104539544
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C(C)C(=O)NCC(C)C
InChIInChI=1S/C11H21NO5S/c1-5-9(11(14)15)18(16,17)8(4)10(13)12-6-7(2)3/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyWWXZHVDVDPLSAL-UHFFFAOYSA-N
XLogP0.43
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 ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid
CID 104539562
(2R)-2-acetamido-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107774915
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677
3-(ethylamino)-2-methyl-N-(2-methylpropyl)propanamide
CID 62853586
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117065
2-(2,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 53284304
2-methylsulfonylbutanoic acid
CID 18360997
2-chlorosulfonylbutanoic acid
CID 21454133
2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
CID 104517676
2-sulfamoylbutanoic acid
CID 21241990

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid?
The IUPAC name of 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid (CID 104539544) is 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid.
What is the SMILES notation for 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid?
The canonical SMILES for 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid is CCC(C(=O)O)S(=O)(=O)C(C)C(=O)NCC(C)C.
What is the InChIKey of 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid?
The InChIKey is WWXZHVDVDPLSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-5-9(11(14)15)18(16,17)8(4)10(13)12-6-7(2)3/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid?
2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid is sourced from PubChem (CID 104539544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).