ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C17H24F3N3O5S — CID 87904321

IUPACethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)NC(=O)C(O)C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C17H24F3N3O5S/c1-6-8(21-13(26)11(24)16(3,4)5)12(25)23-15-22-10(17(18,19)20)9(29-15)14(27)28-7-2/h8,11,24H,6-7H2,1-5H3,(H,21,26)(H,22,23,25)
InChIKeyPHNWQIKJVUYPBF-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 87904321) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID87904321
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Nameethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)NC(=O)C(O)C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C17H24F3N3O5S/c1-6-8(21-13(26)11(24)16(3,4)5)12(25)23-15-22-10(17(18,19)20)9(29-15)14(27)28-7-2/h8,11,24H,6-7H2,1-5H3,(H,21,26)(H,22,23,25)
InChIKeyPHNWQIKJVUYPBF-UHFFFAOYSA-N
XLogP2.58
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 87904321) is ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(CC)NC(=O)C(O)C(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PHNWQIKJVUYPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O5S/c1-6-8(21-13(26)11(24)16(3,4)5)12(25)23-15-22-10(17(18,19)20)9(29-15)14(27)28-7-2/h8,11,24H,6-7H2,1-5H3,(H,21,26)(H,22,23,25).
What are the key properties of ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-hydroxy-3,3-dimethylbutanoyl)amino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87904321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).