2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid

C10H11BrFNO2S — CID 24692519

IUPAC2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C10H11BrFNO2S/c11-8-3-7(12)2-1-6(8)4-16-5-9(13)10(14)15/h1-3,9H,4-5,13H2,(H,14,15)
InChIKeyBMDHXBAXSPKACM-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.23
Rot. Bonds5

About 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid

2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 24692519) has the molecular formula C10H11BrFNO2S and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID24692519
Molecular FormulaC10H11BrFNO2S
Molecular Weight308.17 g/mol
Exact Mass306.97
IUPAC Name2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C10H11BrFNO2S/c11-8-3-7(12)2-1-6(8)4-16-5-9(13)10(14)15/h1-3,9H,4-5,13H2,(H,14,15)
InChIKeyBMDHXBAXSPKACM-UHFFFAOYSA-N
XLogP2.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid (CID 24692519) is 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid is NC(CSCc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is BMDHXBAXSPKACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2S/c11-8-3-7(12)2-1-6(8)4-16-5-9(13)10(14)15/h1-3,9H,4-5,13H2,(H,14,15).
What are the key properties of 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid?
2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 308.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-bromo-4-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 24692519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).