4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid

C14H19ClN2O4 — CID 92940775

IUPAC4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid
SMILESCC(C)(Cn1cc(Cl)ccc1=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,13(21)16-7-3-4-12(19)20)9-17-8-10(15)5-6-11(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyNBCWRDXNTCJLHB-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.51
Rot. Bonds7

About 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid

4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid (PubChem CID 92940775) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid
PubChem CID92940775
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid
SMILESCC(C)(Cn1cc(Cl)ccc1=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,13(21)16-7-3-4-12(19)20)9-17-8-10(15)5-6-11(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyNBCWRDXNTCJLHB-UHFFFAOYSA-N
XLogP1.51
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(5-chloro-2-oxo-1-pyridinyl)butanoylamino]butanoic acid
CID 82031405
4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 92941117
6-[[2,2-dimethyl-3-(3-methyl-2-oxo-1-pyridinyl)propanoyl]amino]hexanoic acid
CID 39150934
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 43091994
4-[2-(5-methyl-2-oxo-1-pyridinyl)butanoylamino]butanoic acid
CID 82031532
4-[[2-methyl-2-(methylamino)propanoyl]amino]butanoic acid
CID 62846365
4-[[3-(5-chloro-2-oxo-1-pyridinyl)propanoylamino]methyl]benzoic acid
CID 82031259
4-[(2-amino-4-chlorobenzoyl)amino]butanoic acid
CID 63110659
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
6-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]hexanoic acid
CID 119352202

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid (CID 92940775) is 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid is CC(C)(Cn1cc(Cl)ccc1=O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
The InChIKey is NBCWRDXNTCJLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,13(21)16-7-3-4-12(19)20)9-17-8-10(15)5-6-11(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 92940775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).