(2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide

C9H17F3N2OS — CID 81433155

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-16-6-3-7(13)8(15)14-5-2-4-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyTXRCKJLVYDVVTF-ZETCQYMHSA-N
MW258.31 g/mol
LogP1.53
Rot. Bonds7

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

(2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide (PubChem CID 81433155) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide
PubChem CID81433155
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-16-6-3-7(13)8(15)14-5-2-4-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyTXRCKJLVYDVVTF-ZETCQYMHSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4,4,4-trifluorobutyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide (CID 81433155) is (2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide is CSCC[C@H](N)C(=O)NCCCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide?
The InChIKey is TXRCKJLVYDVVTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-16-6-3-7(13)8(15)14-5-2-4-9(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-(4,4,4-trifluorobutyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(4,4,4-trifluorobutyl)butanamide has a molecular weight of 258.31 g/mol, XLogP of 1.53, 7 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-(4,4,4-trifluorobutyl)butanamide is sourced from PubChem (CID 81433155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).