(2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride

C12H22ClF3N2OS — CID 119277352

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC1CCCC(C(F)(F)F)C1.Cl
InChIInChI=1S/C12H21F3N2OS.ClH/c1-19-6-5-10(16)11(18)17-9-4-2-3-8(7-9)12(13,14)15;/h8-10H,2-7,16H2,1H3,(H,17,18);1H/t8?,9?,10-;/m0./s1
InChIKeyBZPLCWXIDFGFHY-IMUQEULPSA-N
MW334.84 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride (PubChem CID 119277352) has the molecular formula C12H22ClF3N2OS and a molecular weight of 334.84 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride
PubChem CID119277352
Molecular FormulaC12H22ClF3N2OS
Molecular Weight334.84 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC1CCCC(C(F)(F)F)C1.Cl
InChIInChI=1S/C12H21F3N2OS.ClH/c1-19-6-5-10(16)11(18)17-9-4-2-3-8(7-9)12(13,14)15;/h8-10H,2-7,16H2,1H3,(H,17,18);1H/t8?,9?,10-;/m0./s1
InChIKeyBZPLCWXIDFGFHY-IMUQEULPSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride (CID 119277352) is (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)NC1CCCC(C(F)(F)F)C1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride?
The InChIKey is BZPLCWXIDFGFHY-IMUQEULPSA-N. The full InChI is InChI=1S/C12H21F3N2OS.ClH/c1-19-6-5-10(16)11(18)17-9-4-2-3-8(7-9)12(13,14)15;/h8-10H,2-7,16H2,1H3,(H,17,18);1H/t8?,9?,10-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride has a molecular weight of 334.84 g/mol, XLogP of 2.73, 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-[3-(trifluoromethyl)cyclohexyl]butanamide;hydrochloride is sourced from PubChem (CID 119277352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).