3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid

C11H21NO4S — CID 66115959

IUPAC3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCCC(C)(C)NC(=O)CS(=O)C(C)CC(=O)O
InChIInChI=1S/C11H21NO4S/c1-5-11(3,4)12-9(13)7-17(16)8(2)6-10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyYGTCFTAAPWVWPB-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.90
Rot. Bonds7

About 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid

3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid (PubChem CID 66115959) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
PubChem CID66115959
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCCC(C)(C)NC(=O)CS(=O)C(C)CC(=O)O
InChIInChI=1S/C11H21NO4S/c1-5-11(3,4)12-9(13)7-17(16)8(2)6-10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyYGTCFTAAPWVWPB-UHFFFAOYSA-N
XLogP0.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115059
3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid
CID 62230049
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
2-(1-aminopropan-2-ylsulfinyl)-N-tert-butylacetamide
CID 81187704
(3R)-3-(2-methylbutan-2-ylcarbamoylamino)-N-propan-2-ylbutanamide
CID 97095456
3-octylsulfinylbutanoic acid
CID 66114161
3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid
CID 106328220
3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115295
2-hydroxy-N-(2-methylbutan-2-yl)acetamide
CID 43558880
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61187872
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
CID 64700091
2,2-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobutanoic acid
CID 65297658

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid?
The IUPAC name of 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid (CID 66115959) is 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid.
What is the SMILES notation for 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid?
The canonical SMILES for 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid is CCC(C)(C)NC(=O)CS(=O)C(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid?
The InChIKey is YGTCFTAAPWVWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-5-11(3,4)12-9(13)7-17(16)8(2)6-10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid?
3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid is sourced from PubChem (CID 66115959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).