(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide

C12H21F3N2OS — CID 61177899

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C12H21F3N2OS/c1-19-7-6-9(16)11(18)17-10-5-3-2-4-8(10)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)/t8?,9-,10?/m0/s1
InChIKeyJRHXEFQXHBIROT-KYHHOPLUSA-N
MW298.37 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide (PubChem CID 61177899) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide
PubChem CID61177899
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C12H21F3N2OS/c1-19-7-6-9(16)11(18)17-10-5-3-2-4-8(10)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)/t8?,9-,10?/m0/s1
InChIKeyJRHXEFQXHBIROT-KYHHOPLUSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-N-[2-(trifluoromethyl)cyclohexyl]pentanamide
CID 61177900
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2S)-2-amino-3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 61178090
(2S)-2-amino-N-(2-ethylsulfanylcyclopentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119343697
(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfanylbutanamide
CID 104908561
(2S)-2-amino-N-cyclopent-3-en-1-yl-4-methylsulfanylbutanamide
CID 103950535
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
(2R)-2-amino-N-(2-imidazol-1-ylcyclopentyl)-4-methylsulfanylbutanamide
CID 104907460
(2S)-2-amino-N-[(1S)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81391661
(2R)-N-(1-acetylpiperidin-4-yl)-2-amino-4-methylsulfanylbutanamide
CID 104907401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide (CID 61177899) is (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide is CSCC[C@H](N)C(=O)NC1CCCCC1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide?
The InChIKey is JRHXEFQXHBIROT-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-19-7-6-9(16)11(18)17-10-5-3-2-4-8(10)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)/t8?,9-,10?/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide has a molecular weight of 298.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide is sourced from PubChem (CID 61177899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).