(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide

C12H15F3N2O2S — CID 104906851

IUPAC(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S/c1-20-6-5-10(16)11(18)17-8-3-2-4-9(7-8)19-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyMYBLRGXIRRTWML-SNVBAGLBSA-N
MW308.33 g/mol
LogP2.60
Rot. Bonds6

About (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide

(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide (PubChem CID 104906851) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
PubChem CID104906851
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S/c1-20-6-5-10(16)11(18)17-8-3-2-4-9(7-8)19-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyMYBLRGXIRRTWML-SNVBAGLBSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
2-amino-4-methoxy-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 62473347
2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55548634
(2R)-2-amino-4,4,4-trifluoro-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 135386298
2-amino-4-methyl-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 24691365
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-methylsulfanylbutanamide
CID 119289681
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
2-amino-3-(methanesulfonamido)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 135387411
(2S)-2-amino-N-[3-[(2-methylphenyl)methoxy]phenyl]-4-methylsulfanylbutanamide
CID 119324544
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
CID 119343972
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide (CID 104906851) is (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide is CSCC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is MYBLRGXIRRTWML-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-20-6-5-10(16)11(18)17-8-3-2-4-9(7-8)19-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 308.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 104906851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).