(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid

C8H15NO5S — CID 104517781

IUPAC(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-4-6(8(11)12)9-7(10)5(2)15(3,13)14/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1
InChIKeyWHOCJPBGRNGQLO-GDVGLLTNSA-N
MW237.28 g/mol
LogP-0.60
Rot. Bonds5

About (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid

(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 104517781) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
PubChem CID104517781
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-4-6(8(11)12)9-7(10)5(2)15(3,13)14/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1
InChIKeyWHOCJPBGRNGQLO-GDVGLLTNSA-N
XLogP-0.60
TPSA100.54 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 ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 115731150
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
CID 103513419
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104964594
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
CID 59439707
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
CID 104519401
2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 119223785
N-(1-aminopropan-2-yl)-2-methylsulfonylpropanamide
CID 104520686
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid (CID 104517781) is (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid is CC[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is WHOCJPBGRNGQLO-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-4-6(8(11)12)9-7(10)5(2)15(3,13)14/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid?
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 237.28 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 104517781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).