4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid

C13H25NO4S — CID 114285500

IUPAC4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-13(2,12(15)16)8-9-14-19(17,18)10-11-6-4-3-5-7-11/h11,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyJQVGDIRVDUEUSR-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.99
Rot. Bonds7

About 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid

4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid (PubChem CID 114285500) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
PubChem CID114285500
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-13(2,12(15)16)8-9-14-19(17,18)10-11-6-4-3-5-7-11/h11,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyJQVGDIRVDUEUSR-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
CID 104682974
(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 61454161
4-(cyclooctylamino)-2,2-dimethylbutanoic acid
CID 122084393
4-(4-cyclopentylbutan-2-ylamino)-2,2-dimethylbutanoic acid
CID 122127314
4-(cyclooctanecarbonylamino)-2,2-dimethylbutanoic acid
CID 114285462
2-(cyclohexylmethylsulfonylamino)ethanesulfonyl chloride
CID 81357977
1-cyclohexyl-N-(1-hydroxy-2-methylpropan-2-yl)methanesulfonamide
CID 61453787
3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid
CID 104936692
1-cyclopentyl-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]methanesulfonamide
CID 131901098
1-cyclohexyl-N-(2-methylpropyl)methanesulfonamide
CID 62735180
4-(cyclobutylamino)-2,2-dimethylbutanoic acid
CID 115221054
1-cyclohexyl-N-(2,2-dimethoxyethyl)methanesulfonamide
CID 62967339

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid (CID 114285500) is 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid is CC(C)(CCNS(=O)(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid?
The InChIKey is JQVGDIRVDUEUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-13(2,12(15)16)8-9-14-19(17,18)10-11-6-4-3-5-7-11/h11,14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid?
4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).