4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid

C13H15F2NO3S — CID 43360108

IUPAC4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO3S/c1-16(6-2-3-13(18)19)12(17)8-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyQYVWTVDMJNMGHU-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.38
Rot. Bonds7

About 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid

4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid (PubChem CID 43360108) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
PubChem CID43360108
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO3S/c1-16(6-2-3-13(18)19)12(17)8-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyQYVWTVDMJNMGHU-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
CID 60714284
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 134049948
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047417
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 8771115
methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
CID 61011021
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
4-[[2-(2-fluorophenoxy)acetyl]-methylamino]butanoic acid
CID 43092345
2-(2,4-difluorophenyl)sulfanylacetate
CID 7129456
5-[(2,4-difluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 54874892
3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid (CID 43360108) is 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CSc1ccc(F)cc1F.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
The InChIKey is QYVWTVDMJNMGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-16(6-2-3-13(18)19)12(17)8-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid?
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).