(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R)-5-amino-6-(methylamino)-3-(trifluoromethyl)hexanoic acid
CID 125425862
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
CID 154577305
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid
CID 79671223
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985
1-ethylsulfanyl-5,5-dimethylhexan-2-amine
CID 65128014
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
2-amino-N-ethyl-3-ethylsulfanylpropanamide
CID 13059396
3-amino-5-ethyl-5-methylheptanoic acid
CID 174222346
(3R)-4-methyl-3-(trifluoromethyl)pentanoic acid
CID 95022408

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).