2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid

C13H23NO5S — CID 43107936

IUPAC2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-20(18,19)8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyXSCBSSIJRILYHC-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds7

About 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43107936) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43107936
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-20(18,19)8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyXSCBSSIJRILYHC-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyclopentylacetyl)amino]hexanoic acid
CID 60657212
(2S)-2-[(2-cycloheptylacetyl)amino]pentanedioic acid
CID 104928841
2-[(2-cycloheptylacetyl)amino]butanoic acid
CID 115909894
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
2-[(2-cyclopropylacetyl)amino]pentanoic acid
CID 43630437
(2S)-2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 107822267
2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 103161841
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695
(2S)-2-[(2-cyclohexylacetyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039239
(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307198
4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
CID 114627170
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid (CID 43107936) is 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is XSCBSSIJRILYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-20(18,19)8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43107936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).