[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate

C19H22FN3O4S — CID 8997652

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H22FN3O4S/c1-11(16(25)22-18(26)23-19(2,3)4)27-15(24)9-14-10-28-17(21-14)12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H2,22,23,25,26)/t11-/m1/s1
InChIKeyWCTNPALXDDHELG-LLVKDONJSA-N
MW407.47 g/mol
LogP3.05
Rot. Bonds5

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 8997652) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID8997652
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H22FN3O4S/c1-11(16(25)22-18(26)23-19(2,3)4)27-15(24)9-14-10-28-17(21-14)12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H2,22,23,25,26)/t11-/m1/s1
InChIKeyWCTNPALXDDHELG-LLVKDONJSA-N
XLogP3.05
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997632
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815864
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307418
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129884
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309925
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307468
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307378
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 51477019
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307368

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate (CID 8997652) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate is C[C@@H](OC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is WCTNPALXDDHELG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-11(16(25)22-18(26)23-19(2,3)4)27-15(24)9-14-10-28-17(21-14)12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H2,22,23,25,26)/t11-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8997652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).