5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid

C12H14BrClN2O3 — CID 114037155

IUPAC5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H14BrClN2O3/c1-7(2-3-10(17)18)5-16-12(19)9-4-8(13)6-15-11(9)14/h4,6-7H,2-3,5H2,1H3,(H,16,19)(H,17,18)
InChIKeyPSGZYARJBIEVHP-UHFFFAOYSA-N
MW349.61 g/mol
LogP2.73
Rot. Bonds6

About 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid

5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 114037155) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID114037155
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC Name5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H14BrClN2O3/c1-7(2-3-10(17)18)5-16-12(19)9-4-8(13)6-15-11(9)14/h4,6-7H,2-3,5H2,1H3,(H,16,19)(H,17,18)
InChIKeyPSGZYARJBIEVHP-UHFFFAOYSA-N
XLogP2.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 82683416
5-bromo-2-chloro-N-(2-methylsulfanylpropyl)pyridine-3-carboxamide
CID 115759495
5-[(2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114037156
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
5-bromo-2-chloro-N-[2-(dimethylamino)-4-methylpentyl]pyridine-3-carboxamide
CID 62000661
5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 78991392
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide
CID 115604487
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
N-(4-amino-4-oxobutyl)-5-bromo-2-chloropyridine-3-carboxamide
CID 62000055
5-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832892
5-bromo-2-chloro-N-[(1-methylcyclopropyl)methyl]pyridine-3-carboxamide
CID 103722174

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid (CID 114037155) is 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is PSGZYARJBIEVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c1-7(2-3-10(17)18)5-16-12(19)9-4-8(13)6-15-11(9)14/h4,6-7H,2-3,5H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid?
5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 349.61 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 114037155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).