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

C14H18FNO3S — CID 43618716

IUPAC2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-3-8-14(2,13(18)19)16-12(17)9-20-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMIWNGVQKDHUVGI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.68
Rot. Bonds7

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

2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid (PubChem CID 43618716) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
PubChem CID43618716
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-3-8-14(2,13(18)19)16-12(17)9-20-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMIWNGVQKDHUVGI-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 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid (CID 43618716) is 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The InChIKey is MIWNGVQKDHUVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-3-8-14(2,13(18)19)16-12(17)9-20-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-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 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).