2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

C8H11F2N3O2S — CID 43440604

IUPAC2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C8H11F2N3O2S/c9-8(10)13-2-1-12-6(13)4-16-3-5(11)7(14)15/h1-2,5,8H,3-4,11H2,(H,14,15)
InChIKeySTYVIOYDXSFIKP-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.92
Rot. Bonds6

About 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (PubChem CID 43440604) has the molecular formula C8H11F2N3O2S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
PubChem CID43440604
Molecular FormulaC8H11F2N3O2S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C8H11F2N3O2S/c9-8(10)13-2-1-12-6(13)4-16-3-5(11)7(14)15/h1-2,5,8H,3-4,11H2,(H,14,15)
InChIKeySTYVIOYDXSFIKP-UHFFFAOYSA-N
XLogP0.92
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (CID 43440604) is 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is NC(CSCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is STYVIOYDXSFIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2S/c9-8(10)13-2-1-12-6(13)4-16-3-5(11)7(14)15/h1-2,5,8H,3-4,11H2,(H,14,15).
What are the key properties of 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 251.26 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43440604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).