3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid

C15H18F3NO3S — CID 67370039

IUPAC3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid
SMILESO=C(O)C(CSCC1CC1)NCC(F)(F)Oc1ccc(F)cc1
InChIInChI=1S/C15H18F3NO3S/c16-11-3-5-12(6-4-11)22-15(17,18)9-19-13(14(20)21)8-23-7-10-1-2-10/h3-6,10,13,19H,1-2,7-9H2,(H,20,21)
InChIKeyZSQDLOUJOSIYCL-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.98
Rot. Bonds10

About 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid

3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid (PubChem CID 67370039) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid
PubChem CID67370039
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid
SMILESO=C(O)C(CSCC1CC1)NCC(F)(F)Oc1ccc(F)cc1
InChIInChI=1S/C15H18F3NO3S/c16-11-3-5-12(6-4-11)22-15(17,18)9-19-13(14(20)21)8-23-7-10-1-2-10/h3-6,10,13,19H,1-2,7-9H2,(H,20,21)
InChIKeyZSQDLOUJOSIYCL-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid (CID 67370039) is 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid is O=C(O)C(CSCC1CC1)NCC(F)(F)Oc1ccc(F)cc1.
What is the InChIKey of 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid?
The InChIKey is ZSQDLOUJOSIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c16-11-3-5-12(6-4-11)22-15(17,18)9-19-13(14(20)21)8-23-7-10-1-2-10/h3-6,10,13,19H,1-2,7-9H2,(H,20,21).
What are the key properties of 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid?
3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid has a molecular weight of 349.37 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 67370039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).