(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

C9H17F3N2O2S — CID 63826551

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-17-5-2-7(13)8(15)14-3-4-16-6-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyCNIUHDPJQAZRFM-ZETCQYMHSA-N
MW274.31 g/mol
LogP0.76
Rot. Bonds8

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

(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (PubChem CID 63826551) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
PubChem CID63826551
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-17-5-2-7(13)8(15)14-3-4-16-6-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyCNIUHDPJQAZRFM-ZETCQYMHSA-N
XLogP0.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (CID 63826551) is (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is CSCC[C@H](N)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The InChIKey is CNIUHDPJQAZRFM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-17-5-2-7(13)8(15)14-3-4-16-6-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide has a molecular weight of 274.31 g/mol, XLogP of 0.76, 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-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is sourced from PubChem (CID 63826551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).