(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide

C13H17F3N2OS — CID 61179824

IUPAC(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-8(2)11(17)12(19)18-9-5-3-4-6-10(9)20-7-13(14,15)16/h3-6,8,11H,7,17H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyIFPUNIDKUNENRP-NSHDSACASA-N
MW306.35 g/mol
LogP3.26
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide (PubChem CID 61179824) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
PubChem CID61179824
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-8(2)11(17)12(19)18-9-5-3-4-6-10(9)20-7-13(14,15)16/h3-6,8,11H,7,17H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyIFPUNIDKUNENRP-NSHDSACASA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61180010
2-amino-N-(2-ethylsulfanylphenyl)-3-methylbutanamide
CID 54862879
2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
CID 47033314
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
2-(2-chlorophenoxy)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 55583461
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
3-(ethylamino)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 62839170
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
2-amino-N-(2-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119262319
(2R)-2-amino-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide;hydrochloride
CID 119280396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide (CID 61179824) is (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide is CC(C)[C@H](N)C(=O)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The InChIKey is IFPUNIDKUNENRP-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-8(2)11(17)12(19)18-9-5-3-4-6-10(9)20-7-13(14,15)16/h3-6,8,11H,7,17H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide has a molecular weight of 306.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 61179824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).