2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid

C12H15BrN2O4S — CID 43170232

IUPAC2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H15BrN2O4S/c1-20-5-4-9(12(18)19)14-10(16)7-15-6-8(13)2-3-11(15)17/h2-3,6,9H,4-5,7H2,1H3,(H,14,16)(H,18,19)
InChIKeyAMKIQKZHJZHTNP-UHFFFAOYSA-N
MW363.23 g/mol
LogP0.93
Rot. Bonds7

About 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43170232) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43170232
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H15BrN2O4S/c1-20-5-4-9(12(18)19)14-10(16)7-15-6-8(13)2-3-11(15)17/h2-3,6,9H,4-5,7H2,1H3,(H,14,16)(H,18,19)
InChIKeyAMKIQKZHJZHTNP-UHFFFAOYSA-N
XLogP0.93
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43170232) is 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AMKIQKZHJZHTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-20-5-4-9(12(18)19)14-10(16)7-15-6-8(13)2-3-11(15)17/h2-3,6,9H,4-5,7H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 363.23 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43170232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).