(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide

C12H23F3N2OS — CID 61164341

IUPAC(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H23F3N2OS/c1-4-9(5-2)17(8-12(13,14)15)11(18)10(16)6-7-19-3/h9-10H,4-8,16H2,1-3H3/t10-/m0/s1
InChIKeyBAQXAJPIBPGSEE-JTQLQIEISA-N
MW300.39 g/mol
LogP2.65
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61164341) has the molecular formula C12H23F3N2OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61164341
Molecular FormulaC12H23F3N2OS
Molecular Weight300.39 g/mol
Exact Mass300.15
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H23F3N2OS/c1-4-9(5-2)17(8-12(13,14)15)11(18)10(16)6-7-19-3/h9-10H,4-8,16H2,1-3H3/t10-/m0/s1
InChIKeyBAQXAJPIBPGSEE-JTQLQIEISA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide (CID 61164341) is (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide is CCC(CC)N(CC(F)(F)F)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is BAQXAJPIBPGSEE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23F3N2OS/c1-4-9(5-2)17(8-12(13,14)15)11(18)10(16)6-7-19-3/h9-10H,4-8,16H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 300.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61164341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).