2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid

C11H13BrN2O5 — CID 120702140

IUPAC2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1c[nH]c(=O)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrN2O5/c1-19-3-2-8(11(17)18)14-9(15)6-4-7(12)10(16)13-5-6/h4-5,8H,2-3H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyLPFVSJMOCAELSG-UHFFFAOYSA-N
MW333.14 g/mol
LogP0.36
Rot. Bonds6

About 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid

2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 120702140) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID120702140
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Name2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1c[nH]c(=O)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrN2O5/c1-19-3-2-8(11(17)18)14-9(15)6-4-7(12)10(16)13-5-6/h4-5,8H,2-3H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyLPFVSJMOCAELSG-UHFFFAOYSA-N
XLogP0.36
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168
4-methoxy-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 62478251
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-(1H-indole-6-carbonylamino)-4-methoxybutanoic acid
CID 63749129
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid
CID 81077571
2-[(5-fluoropyridine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 104785549
2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 119187408

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid (CID 120702140) is 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1c[nH]c(=O)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is LPFVSJMOCAELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-19-3-2-8(11(17)18)14-9(15)6-4-7(12)10(16)13-5-6/h4-5,8H,2-3H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid?
2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 333.14 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).