butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C11H18F3NO3S — CID 520053

IUPACbutyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3S/c1-3-4-6-18-9(16)8(5-7-19-2)15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyGMLYSZLQJGGOFS-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.13
Rot. Bonds8

About butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 520053) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID520053
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Namebutyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3S/c1-3-4-6-18-9(16)8(5-7-19-2)15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyGMLYSZLQJGGOFS-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 520053) is butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)C(CCSC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is GMLYSZLQJGGOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-3-4-6-18-9(16)8(5-7-19-2)15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17).
What are the key properties of butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 301.33 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 520053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).