4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid

C16H22FNO3S — CID 119357620

IUPAC4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C16H22FNO3S/c1-11(10-22-13-6-4-12(17)5-7-13)15(21)18-16(2,3)9-8-14(19)20/h4-7,11H,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMEYGTUDIYNENNL-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.31
Rot. Bonds8

About 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid

4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 119357620) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID119357620
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C16H22FNO3S/c1-11(10-22-13-6-4-12(17)5-7-13)15(21)18-16(2,3)9-8-14(19)20/h4-7,11H,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMEYGTUDIYNENNL-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid (CID 119357620) is 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid is CC(CSc1ccc(F)cc1)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is MEYGTUDIYNENNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-11(10-22-13-6-4-12(17)5-7-13)15(21)18-16(2,3)9-8-14(19)20/h4-7,11H,8-10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid?
4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).