3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid

C10H18FNO3S — CID 59017159

IUPAC3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCSCCF
InChIInChI=1S/C10H18FNO3S/c1-10(2,7-9(14)15)12-8(13)3-5-16-6-4-11/h3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKRVZULVGHXNNCE-UHFFFAOYSA-N
MW251.32 g/mol
LogP1.45
Rot. Bonds8

About 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid

3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 59017159) has the molecular formula C10H18FNO3S and a molecular weight of 251.32 g/mol. Its IUPAC name is 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid
PubChem CID59017159
Molecular FormulaC10H18FNO3S
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCSCCF
InChIInChI=1S/C10H18FNO3S/c1-10(2,7-9(14)15)12-8(13)3-5-16-6-4-11/h3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKRVZULVGHXNNCE-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid (CID 59017159) is 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CCSCCF.
What is the InChIKey of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is KRVZULVGHXNNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3S/c1-10(2,7-9(14)15)12-8(13)3-5-16-6-4-11/h3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid?
3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 251.32 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59017159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).