[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate

C12H15Br2NO3S — CID 8937877

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H15Br2NO3S/c1-6(10(16)15-12(2,3)4)18-11(17)8-5-7(13)9(14)19-8/h5-6H,1-4H3,(H,15,16)/t6-/m0/s1
InChIKeyODLVAKPEKAGFSM-LURJTMIESA-N
MW413.13 g/mol
LogP3.73
Rot. Bonds3

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 8937877) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
PubChem CID8937877
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H15Br2NO3S/c1-6(10(16)15-12(2,3)4)18-11(17)8-5-7(13)9(14)19-8/h5-6H,1-4H3,(H,15,16)/t6-/m0/s1
InChIKeyODLVAKPEKAGFSM-LURJTMIESA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937896
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-5-methylthiophene-2-carboxylate
CID 61316392
4,5-dibromo-N-tert-butylthiophene-2-carboxamide
CID 15790561
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 46795125
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 55420320
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate
CID 95788283
[1-(tert-butylamino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 18102735
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate (CID 8937877) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate is C[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is ODLVAKPEKAGFSM-LURJTMIESA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-6(10(16)15-12(2,3)4)18-11(17)8-5-7(13)9(14)19-8/h5-6H,1-4H3,(H,15,16)/t6-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 413.13 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 8937877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).