4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

C9H15F3N2O3S2 — CID 103996302

IUPAC4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S2/c1-18-4-2-6(7(15)16)14-8(17)13-3-5-19-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyCUOFIDQZOJAKNE-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.74
Rot. Bonds8

About 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (PubChem CID 103996302) has the molecular formula C9H15F3N2O3S2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
PubChem CID103996302
Molecular FormulaC9H15F3N2O3S2
Molecular Weight320.36 g/mol
Exact Mass320.05
IUPAC Name4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S2/c1-18-4-2-6(7(15)16)14-8(17)13-3-5-19-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyCUOFIDQZOJAKNE-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (CID 103996302) is 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is CSCCC(NC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is CUOFIDQZOJAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S2/c1-18-4-2-6(7(15)16)14-8(17)13-3-5-19-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 320.36 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103996302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).