3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid

C11H11F2NO3S — CID 43354842

IUPAC3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3S/c12-8-2-1-7(5-9(8)13)18-6-10(15)14-4-3-11(16)17/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyWDPJLBRZZQVNEC-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.65
Rot. Bonds6

About 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid

3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 43354842) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID43354842
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3S/c12-8-2-1-7(5-9(8)13)18-6-10(15)14-4-3-11(16)17/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyWDPJLBRZZQVNEC-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 ≤ 500275.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid (CID 43354842) is 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid is O=C(O)CCNC(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is WDPJLBRZZQVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-8-2-1-7(5-9(8)13)18-6-10(15)14-4-3-11(16)17/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 275.28 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 3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 43354842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).