3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid

C11H13BrN2O3S — CID 66138511

IUPAC3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C11H13BrN2O3S/c1-7(4-11(16)17)18-6-10(15)14-9-3-2-8(12)5-13-9/h2-3,5,7H,4,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyFPIVREAEEWVMTR-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138511) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138511
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C11H13BrN2O3S/c1-7(4-11(16)17)18-6-10(15)14-9-3-2-8(12)5-13-9/h2-3,5,7H,4,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyFPIVREAEEWVMTR-UHFFFAOYSA-N
XLogP2.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
6-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304760
5-[(5-bromo-2-pyridinyl)amino]-5-oxopentanoic acid
CID 764849
4-[(5-bromo-2-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498673
(3S)-3-amino-N-(5-bromo-2-pyridinyl)-4-hydroxybutanamide
CID 130348311
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 1325893
4-amino-N-(5-bromo-2-pyridinyl)-3-methoxybutanamide
CID 103154268
2-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)acetamide
CID 29260244
2-bromo-N-(5-bromo-2-pyridinyl)-3-methylbutanamide
CID 43114357
N-(5-bromo-2-pyridinyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135448860
N-(5-bromo-2-pyridinyl)-2-[methyl(3-methylbutyl)amino]acetamide
CID 47287887
N-(5-bromo-2-pyridinyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5027984

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 66138511) is 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is FPIVREAEEWVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-7(4-11(16)17)18-6-10(15)14-9-3-2-8(12)5-13-9/h2-3,5,7H,4,6H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 333.21 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).