[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate

C12H17BrN4O3 — CID 95788283

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate
SMILESC[C@H](OC(=O)c1nc(Br)cnc1N)C(=O)NC(C)(C)C
InChIInChI=1S/C12H17BrN4O3/c1-6(10(18)17-12(2,3)4)20-11(19)8-9(14)15-5-7(13)16-8/h5-6H,1-4H3,(H2,14,15)(H,17,18)/t6-/m0/s1
InChIKeyWXZQQVALHHRRED-LURJTMIESA-N
MW345.20 g/mol
LogP1.28
Rot. Bonds3

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate (PubChem CID 95788283) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate
PubChem CID95788283
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate
SMILESC[C@H](OC(=O)c1nc(Br)cnc1N)C(=O)NC(C)(C)C
InChIInChI=1S/C12H17BrN4O3/c1-6(10(18)17-12(2,3)4)20-11(19)8-9(14)15-5-7(13)16-8/h5-6H,1-4H3,(H2,14,15)(H,17,18)/t6-/m0/s1
InChIKeyWXZQQVALHHRRED-LURJTMIESA-N
XLogP1.28
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-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

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937877
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-5-methylthiophene-2-carboxylate
CID 61316392
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
3-amino-6-bromopyrazine-2-carboxylic acid
CID 18521600
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 7469249
[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46693401
[1-(tert-butylamino)-1-oxopropan-2-yl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639441
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[1-(tert-butylamino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 18102735
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 47401062
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate (CID 95788283) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate is C[C@H](OC(=O)c1nc(Br)cnc1N)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate?
The InChIKey is WXZQQVALHHRRED-LURJTMIESA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-6(10(18)17-12(2,3)4)20-11(19)8-9(14)15-5-7(13)16-8/h5-6H,1-4H3,(H2,14,15)(H,17,18)/t6-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate has a molecular weight of 345.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate is sourced from PubChem (CID 95788283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).