3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H12BrNO3S — CID 24710815

IUPAC3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccccc1Br
InChIInChI=1S/C11H12BrNO3S/c12-8-3-1-2-4-9(8)13-10(14)7-17-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyZOJGDAJGMMGVBO-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.60
Rot. Bonds6

About 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 24710815) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID24710815
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccccc1Br
InChIInChI=1S/C11H12BrNO3S/c12-8-3-1-2-4-9(8)13-10(14)7-17-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyZOJGDAJGMMGVBO-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531499
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117
3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
CID 43237288
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 66226971
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 24710815) is 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ZOJGDAJGMMGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-8-3-1-2-4-9(8)13-10(14)7-17-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 318.19 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24710815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).