2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid

C15H22N2O4S — CID 122062146

IUPAC2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C15H22N2O4S/c1-3-17(10-15(18)19)12-8-11(9-12)16-13-6-4-5-7-14(13)22(2,20)21/h4-7,11-12,16H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyMCWFCWMINBJWKX-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.44
Rot. Bonds7

About 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid (PubChem CID 122062146) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid
PubChem CID122062146
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C15H22N2O4S/c1-3-17(10-15(18)19)12-8-11(9-12)16-13-6-4-5-7-14(13)22(2,20)21/h4-7,11-12,16H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyMCWFCWMINBJWKX-UHFFFAOYSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[[(2S)-2-methoxy-2-phenylacetyl]amino]cyclobutyl]amino]acetic acid
CID 129333452
2-[ethyl-[3-[(2-methoxy-2-phenylacetyl)amino]cyclobutyl]amino]acetic acid
CID 128967528
2-[ethyl-[3-[(3-phenylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070489
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline
CID 43724687
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
2-[ethyl-[3-[(2-pyrazol-1-ylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076188
2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077004
2-[[3-[(3-chloro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062041
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[ethyl-[3-[[(E)-3-phenylprop-2-enyl]amino]cyclobutyl]amino]acetic acid
CID 122042058

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid (CID 122062146) is 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid?
The InChIKey is MCWFCWMINBJWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-17(10-15(18)19)12-8-11(9-12)16-13-6-4-5-7-14(13)22(2,20)21/h4-7,11-12,16H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid has a molecular weight of 326.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).