2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid

C10H16F3NO3S — CID 113326445

IUPAC2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3S/c1-7(15)14-8(9(16)17)3-6-18-5-2-4-10(11,12)13/h8H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCJXVOSRTYVCKFR-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.04
Rot. Bonds8

About 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid

2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid (PubChem CID 113326445) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
PubChem CID113326445
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3S/c1-7(15)14-8(9(16)17)3-6-18-5-2-4-10(11,12)13/h8H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCJXVOSRTYVCKFR-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.04
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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Related Compounds

2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
CID 19959632
2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
CID 115518169
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid
CID 65161333
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
CID 65458752
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
The IUPAC name of 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid (CID 113326445) is 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid.
What is the SMILES notation for 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
The canonical SMILES for 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid is CC(=O)NC(CCSCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
The InChIKey is CJXVOSRTYVCKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-7(15)14-8(9(16)17)3-6-18-5-2-4-10(11,12)13/h8H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid?
2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid has a molecular weight of 287.30 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid is sourced from PubChem (CID 113326445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).