ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H21BrF2N2O5S — CID 162764249

IUPACethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCC(F)F)c1nc(Br)cs1
InChIInChI=1S/C15H21BrF2N2O5S/c1-5-23-13(21)10(20-14(22)25-15(2,3)4)11(24-6-9(17)18)12-19-8(16)7-26-12/h7,9-11H,5-6H2,1-4H3,(H,20,22)/t10-,11-/m0/s1
InChIKeyZRPJGNVUYNABFL-QWRGUYRKSA-N
MW459.31 g/mol
LogP3.68
Rot. Bonds8

About ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162764249) has the molecular formula C15H21BrF2N2O5S and a molecular weight of 459.31 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162764249
Molecular FormulaC15H21BrF2N2O5S
Molecular Weight459.31 g/mol
Exact Mass458.03
IUPAC Nameethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCC(F)F)c1nc(Br)cs1
InChIInChI=1S/C15H21BrF2N2O5S/c1-5-23-13(21)10(20-14(22)25-15(2,3)4)11(24-6-9(17)18)12-19-8(16)7-26-12/h7,9-11H,5-6H2,1-4H3,(H,20,22)/t10-,11-/m0/s1
InChIKeyZRPJGNVUYNABFL-QWRGUYRKSA-N
XLogP3.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 22120046
ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate
CID 176787158
[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate
CID 178176964
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate
CID 11729717
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
CID 175303970
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720791
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770728
tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate
CID 166108068
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162764249) is ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCC(F)F)c1nc(Br)cs1.
What is the InChIKey of ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZRPJGNVUYNABFL-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21BrF2N2O5S/c1-5-23-13(21)10(20-14(22)25-15(2,3)4)11(24-6-9(17)18)12-19-8(16)7-26-12/h7,9-11H,5-6H2,1-4H3,(H,20,22)/t10-,11-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 459.31 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162764249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).