2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C14H18F3N3O5S — CID 141085744

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C14H18F3N3O5S/c1-5-6(18-12(24)25-13(2,3)4)9(21)20-11-19-8(14(15,16)17)7(26-11)10(22)23/h6H,5H2,1-4H3,(H,18,24)(H,22,23)(H,19,20,21)
InChIKeyGLSJAADYZWQZDD-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 141085744) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID141085744
Molecular FormulaC14H18F3N3O5S
Molecular Weight397.38 g/mol
Exact Mass397.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C14H18F3N3O5S/c1-5-6(18-12(24)25-13(2,3)4)9(21)20-11-19-8(14(15,16)17)7(26-11)10(22)23/h6H,5H2,1-4H3,(H,18,24)(H,22,23)(H,19,20,21)
InChIKeyGLSJAADYZWQZDD-UHFFFAOYSA-N
XLogP3.10
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 141085744) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GLSJAADYZWQZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5S/c1-5-6(18-12(24)25-13(2,3)4)9(21)20-11-19-8(14(15,16)17)7(26-11)10(22)23/h6H,5H2,1-4H3,(H,18,24)(H,22,23)(H,19,20,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 141085744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).