(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C9H17F3N2O2S — CID 61165148

IUPAC(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-17-5-2-7(13)8(16)14(3-4-15)6-9(10,11)12/h7,15H,2-6,13H2,1H3/t7-/m0/s1
InChIKeyWPIKBOQEPIFAES-ZETCQYMHSA-N
MW274.31 g/mol
LogP0.45
Rot. Bonds7

About (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61165148) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61165148
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-17-5-2-7(13)8(16)14(3-4-15)6-9(10,11)12/h7,15H,2-6,13H2,1H3/t7-/m0/s1
InChIKeyWPIKBOQEPIFAES-ZETCQYMHSA-N
XLogP0.45
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-hydroxyethyl)-N-methyl-3-(methylsulfanyl)propanamide hydrochloride
CID 165769201
(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide
CID 59253801
2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 54874270
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 60952485
2-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 60953733
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61163957
(2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164131
(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164341
(2S)-2-amino-4-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164700
(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164903
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 61165285
(2S)-2-amino-N-(3-ethoxypropyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 61165148) is (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCC[C@H](N)C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is WPIKBOQEPIFAES-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-17-5-2-7(13)8(16)14(3-4-15)6-9(10,11)12/h7,15H,2-6,13H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 274.31 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).