[(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate

C11H12F3N3O4S — CID 54363710

IUPAC[(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H12F3N3O4S/c1-6(18)21-5-7(17-10(20)11(12,13)14)9(19)16-4-8-15-2-3-22-8/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,20)/t7-/m0/s1
InChIKeyUOHFTHFWLWLQDY-ZETCQYMHSA-N
MW339.30 g/mol
LogP0.37
Rot. Bonds6

About [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate

[(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate (PubChem CID 54363710) has the molecular formula C11H12F3N3O4S and a molecular weight of 339.30 g/mol. Its IUPAC name is [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
PubChem CID54363710
Molecular FormulaC11H12F3N3O4S
Molecular Weight339.30 g/mol
Exact Mass339.05
IUPAC Name[(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H12F3N3O4S/c1-6(18)21-5-7(17-10(20)11(12,13)14)9(19)16-4-8-15-2-3-22-8/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,20)/t7-/m0/s1
InChIKeyUOHFTHFWLWLQDY-ZETCQYMHSA-N
XLogP0.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate with MolForge

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Related Compounds

ethyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-thiazol-2-yl-propanoate
CID 485049
(2S)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 97237746
[3-Oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
CID 22916692
2-[(N-trifluoroacetyl-D-seryl)amino]methylthiazole
CID 54162880
2-[(N-trifluoroacetyl-L-seryl)amino]methylthiazole
CID 54162881
(2R)-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 54244431
(2S)-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 54244432
2-[(O-acetyl-N-trifluoroacetyl-D-seryl)amino]methylthiazole
CID 54363709
(2R)-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 88242719
(2R,3S)-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 88242720
Methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 64990463
Ethyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 64990464

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
The IUPAC name of [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate (CID 54363710) is [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate.
What is the SMILES notation for [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
The canonical SMILES for [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate is CC(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)NCc1nccs1.
What is the InChIKey of [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
The InChIKey is UOHFTHFWLWLQDY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3N3O4S/c1-6(18)21-5-7(17-10(20)11(12,13)14)9(19)16-4-8-15-2-3-22-8/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,20)/t7-/m0/s1.
What are the key properties of [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
[(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate has a molecular weight of 339.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate is sourced from PubChem (CID 54363710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).