2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid

C13H16BrNO3S — CID 115295599

IUPAC2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
SMILESCC(C)(C)SCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO3S/c1-13(2,3)19-7-11(16)15-8-4-5-10(14)9(6-8)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOPFPCTNQBSJQOA-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.62
Rot. Bonds4

About 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid

2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid (PubChem CID 115295599) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
PubChem CID115295599
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
SMILESCC(C)(C)SCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO3S/c1-13(2,3)19-7-11(16)15-8-4-5-10(14)9(6-8)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOPFPCTNQBSJQOA-UHFFFAOYSA-N
XLogP3.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-bromo-5-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 115295806
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
CID 61406288
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid (CID 115295599) is 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid is CC(C)(C)SCC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
The InChIKey is OPFPCTNQBSJQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-13(2,3)19-7-11(16)15-8-4-5-10(14)9(6-8)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid has a molecular weight of 346.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 115295599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).