1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid

C15H18BrNO3S — CID 81163998

IUPAC1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(SCC(=O)NC2(C(=O)O)CCC2)c(C)cc1Br
InChIInChI=1S/C15H18BrNO3S/c1-9-7-12(10(2)6-11(9)16)21-8-13(18)17-15(14(19)20)4-3-5-15/h6-7H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWFQZBOWYBAKKJO-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.28
Rot. Bonds5

About 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81163998) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81163998
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(SCC(=O)NC2(C(=O)O)CCC2)c(C)cc1Br
InChIInChI=1S/C15H18BrNO3S/c1-9-7-12(10(2)6-11(9)16)21-8-13(18)17-15(14(19)20)4-3-5-15/h6-7H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWFQZBOWYBAKKJO-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530997
N-(5-acetamido-2-methoxyphenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 4789586
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
CID 119450666
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511014
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid (CID 81163998) is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(SCC(=O)NC2(C(=O)O)CCC2)c(C)cc1Br.
What is the InChIKey of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is WFQZBOWYBAKKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-9-7-12(10(2)6-11(9)16)21-8-13(18)17-15(14(19)20)4-3-5-15/h6-7H,3-5,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81163998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).