3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid

C12H15BrN2O4 — CID 120532186

IUPAC3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C12H15BrN2O4/c1-12(7-19-2,5-10(16)17)15-11(18)9-4-3-8(13)6-14-9/h3-4,6H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyPIOYTNRVEXRMOW-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.45
Rot. Bonds6

About 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid

3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 120532186) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
PubChem CID120532186
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C12H15BrN2O4/c1-12(7-19-2,5-10(16)17)15-11(18)9-4-3-8(13)6-14-9/h3-4,6H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyPIOYTNRVEXRMOW-UHFFFAOYSA-N
XLogP1.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1-hydroxy-2-methylbutan-2-yl)pyridine-2-carboxamide
CID 64555627
5-bromo-N-(1-bromo-3-methylpentan-3-yl)pyridine-2-carboxamide
CID 106169604
4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
CID 120532280
3-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427045
2-[(5-bromopyridine-2-carbonyl)amino]-2-methylpentanoic acid
CID 62958243
4-methoxy-3-methyl-3-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 120532284
5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 62954201
2-[(5-bromopyridine-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793016
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)pyridine-2-carboxamide
CID 115606439
5-bromo-N-[3-(hydroxymethyl)pentan-3-yl]pyridine-2-carboxamide
CID 55153816
5-bromo-N-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 81343082
3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120688689

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid (CID 120532186) is 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)c1ccc(Br)cn1.
What is the InChIKey of 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is PIOYTNRVEXRMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(7-19-2,5-10(16)17)15-11(18)9-4-3-8(13)6-14-9/h3-4,6H,5,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 120532186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).