4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid

C14H27NO4S — CID 61453691

IUPAC4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H27NO4S/c1-12(2)15(10-6-9-14(16)17)20(18,19)11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyBAPOKPSWLBYVJK-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.47
Rot. Bonds8

About 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid

4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid (PubChem CID 61453691) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid
PubChem CID61453691
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H27NO4S/c1-12(2)15(10-6-9-14(16)17)20(18,19)11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyBAPOKPSWLBYVJK-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
1-[(3,5-Dimethylcyclohexyl)sulfonyl]piperidine-4-carboxylic acid
CID 3411977
3-[Methyl-[4-(trifluoromethyl)cyclohexyl]sulfonylamino]cyclobutane-1-carboxylic acid
CID 154765600
3-[(2,2-Difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid
CID 167976266
1-Cyclohexylmethanesulfonylpyrrolidine-3-carboxylic acid
CID 55150631
1-(Isopropylsulfonyl)piperidine-4-carboxylic acid
CID 21334204
(2R)-1-tert-butylsulfonyl-2-methylpiperidine-4-carboxylic acid
CID 169664173
4-[Cyclohexyl(ethyl)sulfamoyl]butanoic acid
CID 43209540
2-[Methyl-(4-methylcyclohexyl)sulfamoyl]acetic acid
CID 43362184
4-[Methyl-(4-methylcyclohexyl)sulfamoyl]butanoic acid
CID 43362185
3-[Methyl-(4-methylcyclohexyl)sulfamoyl]propanoic acid
CID 43362186

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid (CID 61453691) is 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is BAPOKPSWLBYVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-12(2)15(10-6-9-14(16)17)20(18,19)11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 305.44 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 61453691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).