4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid

C14H18FNO3S — CID 43092370

IUPAC4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-16(9-2-3-14(18)19)13(17)8-10-20-12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyNHTRHFMJSHROIF-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.63
Rot. Bonds8

About 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid

4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid (PubChem CID 43092370) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid
PubChem CID43092370
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-16(9-2-3-14(18)19)13(17)8-10-20-12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyNHTRHFMJSHROIF-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid (CID 43092370) is 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid?
The InChIKey is NHTRHFMJSHROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-16(9-2-3-14(18)19)13(17)8-10-20-12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid?
4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid is sourced from PubChem (CID 43092370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).