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

C12H14FNO3S — CID 54421477

IUPAC2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWBCXHOPQPHULMK-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.65
Rot. Bonds6

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

2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 54421477) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID54421477
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWBCXHOPQPHULMK-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid (CID 54421477) is 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is WBCXHOPQPHULMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 54421477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).