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

C11H21F3N2OS — CID 61164131

IUPAC(2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C11H21F3N2OS/c1-3-4-6-16(8-11(12,13)14)10(17)9(15)5-7-18-2/h9H,3-8,15H2,1-2H3/t9-/m0/s1
InChIKeyFDWRUANAGDZLHW-VIFPVBQESA-N
MW286.36 g/mol
LogP2.26
Rot. Bonds8

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

(2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61164131) has the molecular formula C11H21F3N2OS and a molecular weight of 286.36 g/mol. Its IUPAC name is (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61164131
Molecular FormulaC11H21F3N2OS
Molecular Weight286.36 g/mol
Exact Mass286.13
IUPAC Name(2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C11H21F3N2OS/c1-3-4-6-16(8-11(12,13)14)10(17)9(15)5-7-18-2/h9H,3-8,15H2,1-2H3/t9-/m0/s1
InChIKeyFDWRUANAGDZLHW-VIFPVBQESA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 61164131) is (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CCCCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is FDWRUANAGDZLHW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21F3N2OS/c1-3-4-6-16(8-11(12,13)14)10(17)9(15)5-7-18-2/h9H,3-8,15H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 286.36 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61164131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).