methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate

C13H17BrN2O4 — CID 43431195

IUPACmethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cn1cc(Br)ccc1=O)C(C)C
InChIInChI=1S/C13H17BrN2O4/c1-8(2)12(13(19)20-3)15-10(17)7-16-6-9(14)4-5-11(16)18/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyBOSUJNJASRRWKQ-UHFFFAOYSA-N
MW345.19 g/mol
LogP0.92
Rot. Bonds5

About methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate (PubChem CID 43431195) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate
PubChem CID43431195
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Namemethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cn1cc(Br)ccc1=O)C(C)C
InChIInChI=1S/C13H17BrN2O4/c1-8(2)12(13(19)20-3)15-10(17)7-16-6-9(14)4-5-11(16)18/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyBOSUJNJASRRWKQ-UHFFFAOYSA-N
XLogP0.92
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate (CID 43431195) is methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cn1cc(Br)ccc1=O)C(C)C.
What is the InChIKey of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is BOSUJNJASRRWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(2)12(13(19)20-3)15-10(17)7-16-6-9(14)4-5-11(16)18/h4-6,8,12H,7H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 345.19 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43431195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).