methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate

C14H19BrN2O4 — CID 43406962

IUPACmethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H19BrN2O4/c1-9(2)6-11(14(20)21-3)16-12(18)8-17-7-10(15)4-5-13(17)19/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,18)
InChIKeyCRLUFPPUUPGEON-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.31
Rot. Bonds6

About methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate

methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate (PubChem CID 43406962) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate
PubChem CID43406962
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Namemethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H19BrN2O4/c1-9(2)6-11(14(20)21-3)16-12(18)8-17-7-10(15)4-5-13(17)19/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,18)
InChIKeyCRLUFPPUUPGEON-UHFFFAOYSA-N
XLogP1.31
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate (CID 43406962) is methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate?
The InChIKey is CRLUFPPUUPGEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9(2)6-11(14(20)21-3)16-12(18)8-17-7-10(15)4-5-13(17)19/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoate has a molecular weight of 359.22 g/mol, XLogP of 1.31, 6 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]-4-methylpentanoate is sourced from PubChem (CID 43406962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).