2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid

C8H15F2NO2S — CID 87113684

IUPAC2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid
SMILESCCC(F)(F)NC(CCSC)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-3-8(9,10)11-6(7(12)13)4-5-14-2/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyASCNIDPQDRBHEW-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.79
Rot. Bonds7

About 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid

2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid (PubChem CID 87113684) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid
PubChem CID87113684
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid
SMILESCCC(F)(F)NC(CCSC)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-3-8(9,10)11-6(7(12)13)4-5-14-2/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyASCNIDPQDRBHEW-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid (CID 87113684) is 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid is CCC(F)(F)NC(CCSC)C(=O)O.
What is the InChIKey of 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is ASCNIDPQDRBHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-3-8(9,10)11-6(7(12)13)4-5-14-2/h6,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid?
2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87113684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).