3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid

C10H19NO4S — CID 66115059

IUPAC3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCC(C)CNC(=O)CS(=O)C(C)CC(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)5-11-9(12)6-16(15)8(3)4-10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyFPXHFOQNFQZMIM-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.37
Rot. Bonds7

About 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid

3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid (PubChem CID 66115059) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
PubChem CID66115059
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCC(C)CNC(=O)CS(=O)C(C)CC(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)5-11-9(12)6-16(15)8(3)4-10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyFPXHFOQNFQZMIM-UHFFFAOYSA-N
XLogP0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
CID 66113496
3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115959
3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115295
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925
methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
CID 66116215
3-octylsulfinylbutanoic acid
CID 66114161
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
3-(cyanomethylsulfinyl)butanoic acid
CID 66115066
3-methyl-5-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 113408932
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
3-(2-methoxyethylsulfinyl)butanoic acid
CID 61301794

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid?
The IUPAC name of 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid (CID 66115059) is 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid.
What is the SMILES notation for 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid?
The canonical SMILES for 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid is CC(C)CNC(=O)CS(=O)C(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid?
The InChIKey is FPXHFOQNFQZMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)5-11-9(12)6-16(15)8(3)4-10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid?
3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid is sourced from PubChem (CID 66115059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).