methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate

C12H20F3NO3S — CID 91721375

IUPACmethyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC
InChIInChI=1S/C12H20F3NO3S/c1-4-5-7-16(11(18)12(13,14)15)9(6-8-20-3)10(17)19-2/h9H,4-8H2,1-3H3
InChIKeyWIFWLQFCTXMCOE-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.47
Rot. Bonds8

About methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate

methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate (PubChem CID 91721375) has the molecular formula C12H20F3NO3S and a molecular weight of 315.36 g/mol. Its IUPAC name is methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate
PubChem CID91721375
Molecular FormulaC12H20F3NO3S
Molecular Weight315.36 g/mol
Exact Mass315.11
IUPAC Namemethyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC
InChIInChI=1S/C12H20F3NO3S/c1-4-5-7-16(11(18)12(13,14)15)9(6-8-20-3)10(17)19-2/h9H,4-8H2,1-3H3
InChIKeyWIFWLQFCTXMCOE-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate (CID 91721375) is methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate is CCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC.
What is the InChIKey of methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is WIFWLQFCTXMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3S/c1-4-5-7-16(11(18)12(13,14)15)9(6-8-20-3)10(17)19-2/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 315.36 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butyl-(2,2,2-trifluoroacetyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91721375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).