methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate

C12H12F3NO4S — CID 43408174

IUPACmethyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c1-20-11(19)9(6-17)16-10(18)7-2-4-8(5-3-7)21-12(13,14)15/h2-5,9,17H,6H2,1H3,(H,16,18)
InChIKeyXAECFPCEPSFNNH-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.56
Rot. Bonds5

About methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate

methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate (PubChem CID 43408174) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate
PubChem CID43408174
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c1-20-11(19)9(6-17)16-10(18)7-2-4-8(5-3-7)21-12(13,14)15/h2-5,9,17H,6H2,1H3,(H,16,18)
InChIKeyXAECFPCEPSFNNH-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate (CID 43408174) is methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate is COC(=O)C(CO)NC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate?
The InChIKey is XAECFPCEPSFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-20-11(19)9(6-17)16-10(18)7-2-4-8(5-3-7)21-12(13,14)15/h2-5,9,17H,6H2,1H3,(H,16,18).
What are the key properties of methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate?
methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate has a molecular weight of 323.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]propanoate is sourced from PubChem (CID 43408174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).