(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride

C15H22ClF3N2O2S — CID 119303255

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(OCC(F)(F)F)cc1.Cl
InChIInChI=1S/C15H21F3N2O2S.ClH/c1-10(20-14(21)13(19)7-8-23-2)11-3-5-12(6-4-11)22-9-15(16,17)18;/h3-6,10,13H,7-9,19H2,1-2H3,(H,20,21);1H/t10?,13-;/m0./s1
InChIKeyIZOYXZRXMIXZNL-FOKUGOJKSA-N
MW386.87 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride (PubChem CID 119303255) has the molecular formula C15H22ClF3N2O2S and a molecular weight of 386.87 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride
PubChem CID119303255
Molecular FormulaC15H22ClF3N2O2S
Molecular Weight386.87 g/mol
Exact Mass386.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(OCC(F)(F)F)cc1.Cl
InChIInChI=1S/C15H21F3N2O2S.ClH/c1-10(20-14(21)13(19)7-8-23-2)11-3-5-12(6-4-11)22-9-15(16,17)18;/h3-6,10,13H,7-9,19H2,1-2H3,(H,20,21);1H/t10?,13-;/m0./s1
InChIKeyIZOYXZRXMIXZNL-FOKUGOJKSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]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

Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
2-amino-2-(4-methylphenyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide
CID 120667813
2-methyl-3-(methylamino)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119748726
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119288564
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 104907254
4-(aminomethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide;hydrochloride
CID 119303259
2-amino-N-[1-(4-ethoxyphenyl)ethyl]hexanamide
CID 60854414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride (CID 119303255) is (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)NC(C)c1ccc(OCC(F)(F)F)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride?
The InChIKey is IZOYXZRXMIXZNL-FOKUGOJKSA-N. The full InChI is InChI=1S/C15H21F3N2O2S.ClH/c1-10(20-14(21)13(19)7-8-23-2)11-3-5-12(6-4-11)22-9-15(16,17)18;/h3-6,10,13H,7-9,19H2,1-2H3,(H,20,21);1H/t10?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride has a molecular weight of 386.87 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119303255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).