2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid

C13H18ClN3O3 — CID 134270696

IUPAC2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid
SMILESCC(C)C(C)(N)NC(=O)c1ncc(CCl)cc1C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-7(2)13(3,15)17-11(18)10-9(12(19)20)4-8(5-14)6-16-10/h4,6-7H,5,15H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOIAFKIZIILGWHF-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.58
Rot. Bonds5

About 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid

2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid (PubChem CID 134270696) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid
PubChem CID134270696
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid
SMILESCC(C)C(C)(N)NC(=O)c1ncc(CCl)cc1C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-7(2)13(3,15)17-11(18)10-9(12(19)20)4-8(5-14)6-16-10/h4,6-7H,5,15H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOIAFKIZIILGWHF-UHFFFAOYSA-N
XLogP1.58
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid (CID 134270696) is 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid is CC(C)C(C)(N)NC(=O)c1ncc(CCl)cc1C(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid?
The InChIKey is OIAFKIZIILGWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-7(2)13(3,15)17-11(18)10-9(12(19)20)4-8(5-14)6-16-10/h4,6-7H,5,15H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid?
2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 134270696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).