2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

C14H17F2NO3S — CID 43170359

IUPAC2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-8(2)13(14(19)20)17-12(18)5-6-21-9-3-4-10(15)11(16)7-9/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZFDGYOQQBJAIOK-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.67
Rot. Bonds7

About 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (PubChem CID 43170359) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
PubChem CID43170359
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-8(2)13(14(19)20)17-12(18)5-6-21-9-3-4-10(15)11(16)7-9/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZFDGYOQQBJAIOK-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (CID 43170359) is 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The InChIKey is ZFDGYOQQBJAIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-8(2)13(14(19)20)17-12(18)5-6-21-9-3-4-10(15)11(16)7-9/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43170359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).