2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid

C14H21N3O4 — CID 104681761

IUPAC2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
SMILESCCCn1nc(C(=O)NCCCC(C)C(=O)O)ccc1=O
InChIInChI=1S/C14H21N3O4/c1-3-9-17-12(18)7-6-11(16-17)13(19)15-8-4-5-10(2)14(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyXSNAGSBPUHNHQG-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.88
Rot. Bonds8

About 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid

2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid (PubChem CID 104681761) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
PubChem CID104681761
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
SMILESCCCn1nc(C(=O)NCCCC(C)C(=O)O)ccc1=O
InChIInChI=1S/C14H21N3O4/c1-3-9-17-12(18)7-6-11(16-17)13(19)15-8-4-5-10(2)14(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyXSNAGSBPUHNHQG-UHFFFAOYSA-N
XLogP0.88
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoic acid
CID 107831909
6-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]hexanoic acid
CID 43170045
1-butyl-N-(5-hydroxy-4-methylpentyl)-6-oxopyridazine-3-carboxamide
CID 103862339
4-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832412
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
CID 43630891
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
1-butyl-N-(3,3-diphenylpropyl)-6-oxopyridazine-3-carboxamide
CID 42162037
N-(2-hydroxy-2-methylpropyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 65109487
1-butyl-N-(6-hydroxyhexyl)-6-oxopyridazine-3-carboxamide
CID 103919605
(2S)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 61151604
(2R)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 80750921

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid (CID 104681761) is 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid is CCCn1nc(C(=O)NCCCC(C)C(=O)O)ccc1=O.
What is the InChIKey of 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid?
The InChIKey is XSNAGSBPUHNHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-9-17-12(18)7-6-11(16-17)13(19)15-8-4-5-10(2)14(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid?
2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 104681761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).