2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid

C15H17F2NO2S — CID 63917069

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)C(CSc1ccc(F)c(F)c1)(NC1CC1)C1CC1
InChIInChI=1S/C15H17F2NO2S/c16-12-6-5-11(7-13(12)17)21-8-15(14(19)20,9-1-2-9)18-10-3-4-10/h5-7,9-10,18H,1-4,8H2,(H,19,20)
InChIKeyCJTJPUXAYLNPON-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.04
Rot. Bonds7

About 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid

2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid (PubChem CID 63917069) has the molecular formula C15H17F2NO2S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid
PubChem CID63917069
Molecular FormulaC15H17F2NO2S
Molecular Weight313.37 g/mol
Exact Mass313.09
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)C(CSc1ccc(F)c(F)c1)(NC1CC1)C1CC1
InChIInChI=1S/C15H17F2NO2S/c16-12-6-5-11(7-13(12)17)21-8-15(14(19)20,9-1-2-9)18-10-3-4-10/h5-7,9-10,18H,1-4,8H2,(H,19,20)
InChIKeyCJTJPUXAYLNPON-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid (CID 63917069) is 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid is O=C(O)C(CSc1ccc(F)c(F)c1)(NC1CC1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid?
The InChIKey is CJTJPUXAYLNPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2S/c16-12-6-5-11(7-13(12)17)21-8-15(14(19)20,9-1-2-9)18-10-3-4-10/h5-7,9-10,18H,1-4,8H2,(H,19,20).
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid?
2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid has a molecular weight of 313.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-difluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 63917069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).