2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H15BrFNO4S — CID 43238659

IUPAC2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO4S/c1-21-5-4-10(13(18)19)16-12(17)7-20-11-3-2-8(15)6-9(11)14/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCUSUYNQYFQSHHY-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.29
Rot. Bonds8

About 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43238659) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43238659
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO4S/c1-21-5-4-10(13(18)19)16-12(17)7-20-11-3-2-8(15)6-9(11)14/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCUSUYNQYFQSHHY-UHFFFAOYSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43238659) is 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)COc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CUSUYNQYFQSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-21-5-4-10(13(18)19)16-12(17)7-20-11-3-2-8(15)6-9(11)14/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43238659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).