4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid

C17H31NO5S — CID 122056936

IUPAC4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NC(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C17H31NO5S/c1-17(2,3)24(22,23)12-15(19)18-14(9-10-16(20)21)11-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyIICHUVOKFYHYMG-UHFFFAOYSA-N
MW361.50 g/mol
LogP2.52
Rot. Bonds8

About 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid

4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid (PubChem CID 122056936) has the molecular formula C17H31NO5S and a molecular weight of 361.50 g/mol. Its IUPAC name is 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid.

Molecular Properties

Compound Name4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid
PubChem CID122056936
Molecular FormulaC17H31NO5S
Molecular Weight361.50 g/mol
Exact Mass361.19
IUPAC Name4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NC(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C17H31NO5S/c1-17(2,3)24(22,23)12-15(19)18-14(9-10-16(20)21)11-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyIICHUVOKFYHYMG-UHFFFAOYSA-N
XLogP2.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclohexyl-4-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 122056716
5-cyclohexyl-4-[(2-cyclopentylsulfonylacetyl)amino]pentanoic acid
CID 122056704
5-cyclohexyl-4-(pentanoylamino)pentanoic acid
CID 122056434
5-cyclohexyl-4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 122056670
5-cyclohexyl-4-[[5-(dimethylamino)-5-oxopentanoyl]amino]pentanoic acid
CID 122056765
5-cyclohexyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 122056687
5-cyclohexyl-4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 122056649
5-cyclohexyl-4-(2-ethoxypropanoylamino)pentanoic acid
CID 122056700
5-cyclohexyl-4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]pentanoic acid
CID 122056475
5-cyclohexyl-4-(oxolane-2-carbonylamino)pentanoic acid
CID 122056439
5-cyclohexyl-4-[[2-(1,2-oxazol-3-yl)acetyl]amino]pentanoic acid
CID 122056791
4-[(4-carbamoylbenzoyl)amino]-5-cyclohexylpentanoic acid
CID 122056610

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid?
The IUPAC name of 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid (CID 122056936) is 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid.
What is the SMILES notation for 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid?
The canonical SMILES for 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid is CC(C)(C)S(=O)(=O)CC(=O)NC(CCC(=O)O)CC1CCCCC1.
What is the InChIKey of 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid?
The InChIKey is IICHUVOKFYHYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5S/c1-17(2,3)24(22,23)12-15(19)18-14(9-10-16(20)21)11-13-7-5-4-6-8-13/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid?
4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid has a molecular weight of 361.50 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylsulfonylacetyl)amino]-5-cyclohexylpentanoic acid is sourced from PubChem (CID 122056936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).