2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid

C15H18BrNO3S — CID 82765679

IUPAC2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3S/c1-15(14(19)20)8-2-3-12(15)17-13(18)9-21-11-6-4-10(16)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyXBABODDEBVELCO-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.30
Rot. Bonds5

About 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid

2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82765679) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82765679
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3S/c1-15(14(19)20)8-2-3-12(15)17-13(18)9-21-11-6-4-10(16)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyXBABODDEBVELCO-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid (CID 82765679) is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is XBABODDEBVELCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-15(14(19)20)8-2-3-12(15)17-13(18)9-21-11-6-4-10(16)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82765679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).