2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid

C14H17NO5S — CID 122557896

IUPAC2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)NCC(=O)O)CCC2)cc1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)11-5-3-10(4-6-11)14(7-2-8-14)13(18)15-9-12(16)17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyKOJVANGCEQOXDO-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.71
Rot. Bonds5

About 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid

2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid (PubChem CID 122557896) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid
PubChem CID122557896
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)NCC(=O)O)CCC2)cc1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)11-5-3-10(4-6-11)14(7-2-8-14)13(18)15-9-12(16)17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyKOJVANGCEQOXDO-UHFFFAOYSA-N
XLogP0.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121496267
N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121498243
2-[[1-(4-propan-2-ylphenyl)cyclopentanecarbonyl]amino]acetic acid
CID 119349974
1-(4-methylsulfonylphenyl)-N-[3-(triazol-1-yl)propyl]cyclobutane-1-carboxamide
CID 91768534
4-methylsulfonyl-N'-(1-phenylcyclobutanecarbonyl)benzohydrazide
CID 34969110
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 118770787
1-(4-methylsulfonylphenyl)-N-[2-(tetrazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 118761633
2-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]acetic acid
CID 119171698
N-[1-(4-methylsulfonylphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 133165833
N-(2-amino-2-oxoethyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 110473843
[1-(4-methylsulfonylphenyl)cyclobutyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 118796209
N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-1-(4-methylsulfonylphenyl)cyclobutane-1-carboxamide
CID 91776270

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid (CID 122557896) is 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid is CS(=O)(=O)c1ccc(C2(C(=O)NCC(=O)O)CCC2)cc1.
What is the InChIKey of 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid?
The InChIKey is KOJVANGCEQOXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(19,20)11-5-3-10(4-6-11)14(7-2-8-14)13(18)15-9-12(16)17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid?
2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]amino]acetic acid is sourced from PubChem (CID 122557896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).