(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide

C8H15F3N2OS — CID 63226697

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-15-5-2-6(12)7(14)13-4-3-8(9,10)11/h6H,2-5,12H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyYPCXQDNWQPWVEJ-LURJTMIESA-N
MW244.28 g/mol
LogP1.14
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide (PubChem CID 63226697) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide
PubChem CID63226697
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-15-5-2-6(12)7(14)13-4-3-8(9,10)11/h6H,2-5,12H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyYPCXQDNWQPWVEJ-LURJTMIESA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide (CID 63226697) is (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide is CSCC[C@H](N)C(=O)NCCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
The InChIKey is YPCXQDNWQPWVEJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-15-5-2-6(12)7(14)13-4-3-8(9,10)11/h6H,2-5,12H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide has a molecular weight of 244.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)butanamide is sourced from PubChem (CID 63226697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).