4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid

C11H19NO5S2 — CID 80593513

IUPAC4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCCCS1)C(=O)O
InChIInChI=1S/C11H19NO5S2/c1-19(16,17)7-5-8(11(14)15)12-10(13)9-4-2-3-6-18-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyPDFLYPKXTHFTKG-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.28
Rot. Bonds6

About 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid

4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid (PubChem CID 80593513) has the molecular formula C11H19NO5S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
PubChem CID80593513
Molecular FormulaC11H19NO5S2
Molecular Weight309.41 g/mol
Exact Mass309.07
IUPAC Name4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCCCS1)C(=O)O
InChIInChI=1S/C11H19NO5S2/c1-19(16,17)7-5-8(11(14)15)12-10(13)9-4-2-3-6-18-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyPDFLYPKXTHFTKG-UHFFFAOYSA-N
XLogP0.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
CID 107831322
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
CID 108755127
2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 63994565

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid (CID 80593513) is 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)C1CCCCS1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid?
The InChIKey is PDFLYPKXTHFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S2/c1-19(16,17)7-5-8(11(14)15)12-10(13)9-4-2-3-6-18-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid has a molecular weight of 309.41 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 80593513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).