3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid

C11H18F3NO3S — CID 120516358

IUPAC3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CSCC(F)(F)F
InChIInChI=1S/C11H18F3NO3S/c1-8(2)5-15(4-3-10(17)18)9(16)6-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyZBLAEDMKAGPDET-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.24
Rot. Bonds8

About 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid

3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 120516358) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID120516358
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CSCC(F)(F)F
InChIInChI=1S/C11H18F3NO3S/c1-8(2)5-15(4-3-10(17)18)9(16)6-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyZBLAEDMKAGPDET-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(Acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
CID 15284141
2-Carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium
CID 59017161
2-[2-(Diethylamino)ethylsulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996719
2-[(2,6-Dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996750
2-Methyl-3-[2-methylpropyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325880
2-[2-Oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569539
2-[2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569562
2-[2-[Methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570063
3,3,3-Trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanoic acid
CID 112661468
3,3,3-Trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid
CID 112661538
3,3,3-Trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid
CID 112661605
2-[2-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 113225044

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid (CID 120516358) is 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)CSCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is ZBLAEDMKAGPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-8(2)5-15(4-3-10(17)18)9(16)6-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 120516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).