methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate

C13H18F3N3O3S — CID 4099293

IUPACmethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1ncc(C)s1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S/c1-7(2)5-9(20)18-12(10(21)22-4,13(14,15)16)19-11-17-6-8(3)23-11/h6-7H,5H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyFRVSJFDOWKLHBC-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.46
Rot. Bonds6

About methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate

methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 4099293) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID4099293
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Namemethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1ncc(C)s1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S/c1-7(2)5-9(20)18-12(10(21)22-4,13(14,15)16)19-11-17-6-8(3)23-11/h6-7H,5H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyFRVSJFDOWKLHBC-UHFFFAOYSA-N
XLogP2.46
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate (CID 4099293) is methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate is COC(=O)C(NC(=O)CC(C)C)(Nc1ncc(C)s1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is FRVSJFDOWKLHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c1-7(2)5-9(20)18-12(10(21)22-4,13(14,15)16)19-11-17-6-8(3)23-11/h6-7H,5H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 353.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 4099293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).