3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid

C11H18F3NO3S — CID 120532468

IUPAC3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)CSCC(F)(F)F
InChIInChI=1S/C11H18F3NO3S/c1-3-10(4-2,5-9(17)18)15-8(16)6-19-7-11(12,13)14/h3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDWLSMZYMVWUDW-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.43
Rot. Bonds8

About 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid

3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid (PubChem CID 120532468) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
PubChem CID120532468
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)CSCC(F)(F)F
InChIInChI=1S/C11H18F3NO3S/c1-3-10(4-2,5-9(17)18)15-8(16)6-19-7-11(12,13)14/h3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDWLSMZYMVWUDW-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
CID 120519046
3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120531700
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide
CID 107868085
N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 119569293
N-[3-(aminomethyl)pentan-3-yl]-2-propylsulfanylacetamide
CID 119569993
1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530428
2-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261786
3-(cyclooctanecarbonylamino)-3-ethylpentanoic acid
CID 120532492
N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 62518861
N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
CID 119571110

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid (CID 120532468) is 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid is CCC(CC)(CC(=O)O)NC(=O)CSCC(F)(F)F.
What is the InChIKey of 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid?
The InChIKey is BDWLSMZYMVWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-3-10(4-2,5-9(17)18)15-8(16)6-19-7-11(12,13)14/h3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid?
3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 120532468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).