2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid

C13H23NO5S — CID 120546085

IUPAC2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CC(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)20(18,19)8-11(15)14-13(3)7-5-4-6-10(13)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyVOUISHYLHURLRQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds5

About 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid

2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120546085) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120546085
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CC(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)20(18,19)8-11(15)14-13(3)7-5-4-6-10(13)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyVOUISHYLHURLRQ-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-[(2-butan-2-yloxyacetyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546535
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120546470
trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 129467699
2-methyl-2-[(2-methylcyclopentene-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545600
2-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120545878
2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546015
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546495
2-methyl-2-[[4-(methylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid (CID 120546085) is 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid is CC(C)S(=O)(=O)CC(=O)NC1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VOUISHYLHURLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-9(2)20(18,19)8-11(15)14-13(3)7-5-4-6-10(13)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).