4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

C14H18FNO3S — CID 62044379

IUPAC4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSc1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-14(2,8-7-13(18)19)16-12(17)9-20-11-6-4-3-5-10(11)15/h3-6H,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGXWWVLLIOWDAPM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.68
Rot. Bonds7

About 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (PubChem CID 62044379) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
PubChem CID62044379
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSc1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-14(2,8-7-13(18)19)16-12(17)9-20-11-6-4-3-5-10(11)15/h3-6H,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGXWWVLLIOWDAPM-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (CID 62044379) is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CSc1ccccc1F.
What is the InChIKey of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The InChIKey is GXWWVLLIOWDAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,8-7-13(18)19)16-12(17)9-20-11-6-4-3-5-10(11)15/h3-6H,7-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid has a molecular weight of 299.37 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 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62044379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).