2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid

C13H15F6N3O3S — CID 57350205

IUPAC2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(=O)NC(Nc1ncc(C(CC)C(=O)O)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6N3O3S/c1-3-6(9(24)25)7-5-20-10(26-7)22-11(12(14,15)16,13(17,18)19)21-8(23)4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyFYGORDZGWYBCJI-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.48
Rot. Bonds7

About 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid

2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid (PubChem CID 57350205) has the molecular formula C13H15F6N3O3S and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid
PubChem CID57350205
Molecular FormulaC13H15F6N3O3S
Molecular Weight407.34 g/mol
Exact Mass407.07
IUPAC Name2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(=O)NC(Nc1ncc(C(CC)C(=O)O)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6N3O3S/c1-3-6(9(24)25)7-5-20-10(26-7)22-11(12(14,15)16,13(17,18)19)21-8(23)4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyFYGORDZGWYBCJI-UHFFFAOYSA-N
XLogP3.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid (CID 57350205) is 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid is CCC(=O)NC(Nc1ncc(C(CC)C(=O)O)s1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is FYGORDZGWYBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O3S/c1-3-6(9(24)25)7-5-20-10(26-7)22-11(12(14,15)16,13(17,18)19)21-8(23)4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid?
2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 407.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 57350205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).