3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid

C13H12F5NO3S — CID 119207845

IUPAC3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CSC(F)(F)F
InChIInChI=1S/C13H12F5NO3S/c14-9-2-1-8(5-10(9)15)6-19(4-3-12(21)22)11(20)7-23-13(16,17)18/h1-2,5H,3-4,6-7H2,(H,21,22)
InChIKeyPPOSSDSEXFRKFR-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.02
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 119207845) has the molecular formula C13H12F5NO3S and a molecular weight of 357.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID119207845
Molecular FormulaC13H12F5NO3S
Molecular Weight357.30 g/mol
Exact Mass357.05
IUPAC Name3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CSC(F)(F)F
InChIInChI=1S/C13H12F5NO3S/c14-9-2-1-8(5-10(9)15)6-19(4-3-12(21)22)11(20)7-23-13(16,17)18/h1-2,5H,3-4,6-7H2,(H,21,22)
InChIKeyPPOSSDSEXFRKFR-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
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CID 124692965
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207861
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
N-(3-aminopropyl)-N-benzyl-2-(trifluoromethylsulfanyl)acetamide
CID 120649399
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119208001
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid (CID 119207845) is 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CSC(F)(F)F.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is PPOSSDSEXFRKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO3S/c14-9-2-1-8(5-10(9)15)6-19(4-3-12(21)22)11(20)7-23-13(16,17)18/h1-2,5H,3-4,6-7H2,(H,21,22).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 357.30 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119207845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).