(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid

C9H16F3NO2S — CID 125426659

IUPAC(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid
SMILESCCSC[C@@H](N)C[C@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-16-5-7(13)3-6(4-8(14)15)9(10,11)12/h6-7H,2-5,13H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyIQTYKPZDYRIZLN-RQJHMYQMSA-N
MW259.29 g/mol
LogP2.11
Rot. Bonds7

About (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid

(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid (PubChem CID 125426659) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid
PubChem CID125426659
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid
SMILESCCSC[C@@H](N)C[C@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-16-5-7(13)3-6(4-8(14)15)9(10,11)12/h6-7H,2-5,13H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyIQTYKPZDYRIZLN-RQJHMYQMSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid (CID 125426659) is (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid is CCSC[C@@H](N)C[C@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid?
The InChIKey is IQTYKPZDYRIZLN-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-16-5-7(13)3-6(4-8(14)15)9(10,11)12/h6-7H,2-5,13H2,1H3,(H,14,15)/t6-,7+/m1/s1.
What are the key properties of (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid?
(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid has a molecular weight of 259.29 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 125426659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).