(2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

C9H15F3N2O3S — CID 79260485

IUPAC(2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-18-3-2-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyGZZBTNJQTAIOMZ-LURJTMIESA-N
MW288.29 g/mol
LogP0.46
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (PubChem CID 79260485) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
PubChem CID79260485
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-18-3-2-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyGZZBTNJQTAIOMZ-LURJTMIESA-N
XLogP0.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (CID 79260485) is (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)CNCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The InChIKey is GZZBTNJQTAIOMZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-18-3-2-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid has a molecular weight of 288.29 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79260485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).