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

C15H20FNO3S — CID 43618741

IUPAC2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-3-9-15(2,14(19)20)17-13(18)8-10-21-12-6-4-11(16)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBWWAIIIJBMFKEV-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.07
Rot. Bonds8

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

2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid (PubChem CID 43618741) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid
PubChem CID43618741
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-3-9-15(2,14(19)20)17-13(18)8-10-21-12-6-4-11(16)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBWWAIIIJBMFKEV-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 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid (CID 43618741) is 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CCSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid?
The InChIKey is BWWAIIIJBMFKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-3-9-15(2,14(19)20)17-13(18)8-10-21-12-6-4-11(16)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid?
2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-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 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 43618741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).