3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid

C12H13F2NO3S — CID 43354681

IUPAC3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3S/c13-9-2-1-8(7-10(9)14)19-6-4-11(16)15-5-3-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyDXNLCGUHHMPDAI-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.04
Rot. Bonds7

About 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid

3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid (PubChem CID 43354681) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid
PubChem CID43354681
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3S/c13-9-2-1-8(7-10(9)14)19-6-4-11(16)15-5-3-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyDXNLCGUHHMPDAI-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid (CID 43354681) is 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid is O=C(O)CCNC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is DXNLCGUHHMPDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c13-9-2-1-8(7-10(9)14)19-6-4-11(16)15-5-3-12(17)18/h1-2,7H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid?
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 43354681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).