2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid

C8H15NO5S — CID 81230042

IUPAC2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid
SMILESCCC(C(N)=O)S(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-4-5(6(9)10)15(13,14)8(2,3)7(11)12/h5H,4H2,1-3H3,(H2,9,10)(H,11,12)
InChIKeyVLJZKAMFDJQHSE-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.47
Rot. Bonds5

About 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid

2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid (PubChem CID 81230042) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid
PubChem CID81230042
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid
SMILESCCC(C(N)=O)S(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-4-5(6(9)10)15(13,14)8(2,3)7(11)12/h5H,4H2,1-3H3,(H2,9,10)(H,11,12)
InChIKeyVLJZKAMFDJQHSE-UHFFFAOYSA-N
XLogP-0.47
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid
CID 62899487
2-methyl-2-propan-2-ylsulfonylpropanoic acid
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CID 21241990
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
CID 105116189
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid
CID 81230428
2-methylsulfonylpentanamide
CID 87057703
2-(2-aminoethylsulfonyl)-2-methylpropanoic acid
CID 82180040
2-methyl-2-(methylsulfonimidoyl)propanoic acid;hydrochloride
CID 154577330
2-methylsulfonylbutanoic acid
CID 18360997
2-chlorosulfonylbutanoic acid
CID 21454133
1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium
CID 174545267

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid (CID 81230042) is 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid is CCC(C(N)=O)S(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid?
The InChIKey is VLJZKAMFDJQHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-4-5(6(9)10)15(13,14)8(2,3)7(11)12/h5H,4H2,1-3H3,(H2,9,10)(H,11,12).
What are the key properties of 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid?
2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid has a molecular weight of 237.28 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 81230042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).