4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

C15H20FNO3S — CID 62042859

IUPAC4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCSc1ccccc1F
InChIInChI=1S/C15H20FNO3S/c1-15(2,9-7-14(19)20)17-13(18)8-10-21-12-6-4-3-5-11(12)16/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGYIWZYAPWNDRKD-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.07
Rot. Bonds8

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

4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (PubChem CID 62042859) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
PubChem CID62042859
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCSc1ccccc1F
InChIInChI=1S/C15H20FNO3S/c1-15(2,9-7-14(19)20)17-13(18)8-10-21-12-6-4-3-5-11(12)16/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGYIWZYAPWNDRKD-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (CID 62042859) is 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCSc1ccccc1F.
What is the InChIKey of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is GYIWZYAPWNDRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,9-7-14(19)20)17-13(18)8-10-21-12-6-4-3-5-11(12)16/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 62042859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).