2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid

C15H18FNO3S — CID 43360334

IUPAC2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid
SMILESCC(NC(=O)CCSc1ccc(F)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C15H18FNO3S/c1-15(14(19)20,10-2-3-10)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyZAIQPUOCCSDTCP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.68
Rot. Bonds7

About 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid

2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid (PubChem CID 43360334) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid
PubChem CID43360334
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid
SMILESCC(NC(=O)CCSc1ccc(F)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C15H18FNO3S/c1-15(14(19)20,10-2-3-10)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyZAIQPUOCCSDTCP-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid (CID 43360334) is 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid is CC(NC(=O)CCSc1ccc(F)cc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is ZAIQPUOCCSDTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-15(14(19)20,10-2-3-10)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid?
2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 43360334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).