3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid

C13H11F2NO2S — CID 135366900

IUPAC3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C13H11F2NO2S/c14-7-1-2-8(9(15)5-7)11-3-4-12(19-11)10(16)6-13(17)18/h1-5,10H,6,16H2,(H,17,18)
InChIKeyVMUPJMHQKBJIPG-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.17
Rot. Bonds4

About 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid

3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid (PubChem CID 135366900) has the molecular formula C13H11F2NO2S and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
PubChem CID135366900
Molecular FormulaC13H11F2NO2S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C13H11F2NO2S/c14-7-1-2-8(9(15)5-7)11-3-4-12(19-11)10(16)6-13(17)18/h1-5,10H,6,16H2,(H,17,18)
InChIKeyVMUPJMHQKBJIPG-UHFFFAOYSA-N
XLogP3.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid (CID 135366900) is 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid is NC(CC(=O)O)c1ccc(-c2ccc(F)cc2F)s1.
What is the InChIKey of 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
The InChIKey is VMUPJMHQKBJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S/c14-7-1-2-8(9(15)5-7)11-3-4-12(19-11)10(16)6-13(17)18/h1-5,10H,6,16H2,(H,17,18).
What are the key properties of 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid has a molecular weight of 283.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135366900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).