2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid

C12H21NO5S — CID 104517539

IUPAC2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-8-6-4-5-7-12(8,11(15)16)13-10(14)9(2)19(3,17)18/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPSZRMBCJHXATHF-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.57
Rot. Bonds4

About 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid

2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 104517539) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID104517539
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-8-6-4-5-7-12(8,11(15)16)13-10(14)9(2)19(3,17)18/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPSZRMBCJHXATHF-UHFFFAOYSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-(cyclohexanecarbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 61293575
1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid
CID 115910149
2-methyl-1-(3-methylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16786937
1-(cyclohexylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 61292847
1-[(2-methoxyacetyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295410
1-(cycloheptylamino)-2-methylcyclohexane-1-carboxylic acid
CID 60997493
1-(methoxycarbonylsulfamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 114462405
1-(3-methoxypropanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 62590402
2-methyl-1-(pentanoylamino)cyclohexane-1-carboxylic acid
CID 61293760
2-methyl-1-(oxane-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 55047892
1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid (CID 104517539) is 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)C(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is PSZRMBCJHXATHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-8-6-4-5-7-12(8,11(15)16)13-10(14)9(2)19(3,17)18/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid?
2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104517539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).