5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid

C12H15BrN2O3 — CID 104682071

IUPAC5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-8(12(17)18)3-2-4-15-11(16)9-5-10(13)7-14-6-9/h5-8H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyNDDMXIKTBMAYFL-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds6

About 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid

5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 104682071) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid
PubChem CID104682071
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-8(12(17)18)3-2-4-15-11(16)9-5-10(13)7-14-6-9/h5-8H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyNDDMXIKTBMAYFL-UHFFFAOYSA-N
XLogP2.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538521
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
5-bromo-N-(3-methylbutyl)pyridine-3-carboxamide
CID 21352689
5-bromo-N-[3-(methylamino)propyl]pyridine-3-carboxamide
CID 43600789
N-(3-aminopropyl)-5-bromopyridine-3-carboxamide;dihydrochloride
CID 119408157
5-bromo-N-[3-(diethylamino)propyl]pyridine-3-carboxamide
CID 60628479
5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682536
5-bromo-N-(3-propoxypropyl)pyridine-3-carboxamide
CID 82944503
5-bromo-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-3-carboxamide
CID 47165798
5-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103709015
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid (CID 104682071) is 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)c1cncc(Br)c1)C(=O)O.
What is the InChIKey of 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is NDDMXIKTBMAYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(12(17)18)3-2-4-15-11(16)9-5-10(13)7-14-6-9/h5-8H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid?
5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).