4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid

C10H19NO5S2 — CID 55031614

IUPAC4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
SMILESCSCCC(NS(=O)(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C10H19NO5S2/c1-17-7-4-9(10(12)13)11-18(14,15)8-2-5-16-6-3-8/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyZHAWKSOVAVJGII-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.29
Rot. Bonds7

About 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid

4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid (PubChem CID 55031614) has the molecular formula C10H19NO5S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
PubChem CID55031614
Molecular FormulaC10H19NO5S2
Molecular Weight297.40 g/mol
Exact Mass297.07
IUPAC Name4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
SMILESCSCCC(NS(=O)(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C10H19NO5S2/c1-17-7-4-9(10(12)13)11-18(14,15)8-2-5-16-6-3-8/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyZHAWKSOVAVJGII-UHFFFAOYSA-N
XLogP0.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 104933880
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
CID 62049157
(2S)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 28783970
(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 28783968
4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 43210286
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474
(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
CID 62048619
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
2-methyl-3-(oxan-4-ylsulfonylamino)propanoic acid
CID 62675881
2-[(2,6-dimethylmorpholin-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43361262
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid
CID 64553878

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid (CID 55031614) is 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid is CSCCC(NS(=O)(=O)C1CCOCC1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid?
The InChIKey is ZHAWKSOVAVJGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S2/c1-17-7-4-9(10(12)13)11-18(14,15)8-2-5-16-6-3-8/h8-9,11H,2-7H2,1H3,(H,12,13).
What are the key properties of 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid?
4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid has a molecular weight of 297.40 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 55031614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).