2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid

C11H14ClN3O3 — CID 114176382

IUPAC2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
SMILESCC(C)C(Nc1cc(C(=O)O)cc(Cl)n1)C(N)=O
InChIInChI=1S/C11H14ClN3O3/c1-5(2)9(10(13)16)15-8-4-6(11(17)18)3-7(12)14-8/h3-5,9H,1-2H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeyFVXYZWFJZCMCPW-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.36
Rot. Bonds5

About 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid

2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid (PubChem CID 114176382) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
PubChem CID114176382
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
SMILESCC(C)C(Nc1cc(C(=O)O)cc(Cl)n1)C(N)=O
InChIInChI=1S/C11H14ClN3O3/c1-5(2)9(10(13)16)15-8-4-6(11(17)18)3-7(12)14-8/h3-5,9H,1-2H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeyFVXYZWFJZCMCPW-UHFFFAOYSA-N
XLogP1.36
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid (CID 114176382) is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid is CC(C)C(Nc1cc(C(=O)O)cc(Cl)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid?
The InChIKey is FVXYZWFJZCMCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-5(2)9(10(13)16)15-8-4-6(11(17)18)3-7(12)14-8/h3-5,9H,1-2H3,(H2,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid?
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 114176382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).