5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid

C12H14Cl2N2O3 — CID 104682536

IUPAC5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cnc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-7(12(18)19)3-2-4-15-11(17)8-5-9(13)10(14)16-6-8/h5-7H,2-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyNDHUESBXERUHMC-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.62
Rot. Bonds6

About 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid

5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 104682536) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid
PubChem CID104682536
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cnc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-7(12(18)19)3-2-4-15-11(17)8-5-9(13)10(14)16-6-8/h5-7H,2-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyNDHUESBXERUHMC-UHFFFAOYSA-N
XLogP2.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-3-carboxamide
CID 103614113
5,6-dichloro-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 113382032
5,6-dichloro-N-(3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 63964074
5,6-dichloro-N-(6-hydroxyhexyl)pyridine-3-carboxamide
CID 103918869
5,6-dichloro-N-(4-cyanobutyl)pyridine-3-carboxamide
CID 63284447
5,6-dichloro-N-(4-methylsulfanylbutyl)pyridine-3-carboxamide
CID 115635827
5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682071
2-methyl-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]pentanoic acid
CID 104682580
5-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 82683416
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
5,6-dichloro-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 115491613
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696

Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid (CID 104682536) is 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)c1cnc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is NDHUESBXERUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-7(12(18)19)3-2-4-15-11(17)8-5-9(13)10(14)16-6-8/h5-7H,2-4H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid?
5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 305.16 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).