3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H13Br2NO3S — CID 43237306

IUPAC3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(Br)c(NC(=O)CSCCC(=O)O)c(Br)c1
InChIInChI=1S/C12H13Br2NO3S/c1-7-4-8(13)12(9(14)5-7)15-10(16)6-19-3-2-11(17)18/h4-5H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyFYWNSQYAFVKCRX-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.67
Rot. Bonds6

About 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237306) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237306
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(Br)c(NC(=O)CSCCC(=O)O)c(Br)c1
InChIInChI=1S/C12H13Br2NO3S/c1-7-4-8(13)12(9(14)5-7)15-10(16)6-19-3-2-11(17)18/h4-5H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyFYWNSQYAFVKCRX-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.67
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-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237504
3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid
CID 55026228
3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
N-(2-amino-6-bromo-4-methylphenyl)-2-methylsulfanylacetamide
CID 116813465
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237306) is 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1cc(Br)c(NC(=O)CSCCC(=O)O)c(Br)c1.
What is the InChIKey of 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is FYWNSQYAFVKCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-7-4-8(13)12(9(14)5-7)15-10(16)6-19-3-2-11(17)18/h4-5H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 411.12 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).