4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid

C14H19ClN2O4 — CID 92941117

IUPAC4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCCn1cc(Cl)ccc1=O
InChIInChI=1S/C14H19ClN2O4/c15-11-6-7-13(19)17(10-11)9-2-1-4-12(18)16-8-3-5-14(20)21/h6-7,10H,1-5,8-9H2,(H,16,18)(H,20,21)
InChIKeyKREPBTQXJRSJQF-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.65
Rot. Bonds9

About 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid

4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid (PubChem CID 92941117) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
PubChem CID92941117
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCCn1cc(Cl)ccc1=O
InChIInChI=1S/C14H19ClN2O4/c15-11-6-7-13(19)17(10-11)9-2-1-4-12(18)16-8-3-5-14(20)21/h6-7,10H,1-5,8-9H2,(H,16,18)(H,20,21)
InChIKeyKREPBTQXJRSJQF-UHFFFAOYSA-N
XLogP1.65
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5-chloro-2-oxo-1-pyridinyl)butanoylamino]butanoic acid
CID 82031405
4-[[3-(5-chloro-2-oxo-1-pyridinyl)-2,2-dimethylpropanoyl]amino]butanoic acid
CID 92940775
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
4-[[3-(5-chloro-2-oxo-1-pyridinyl)propanoylamino]methyl]benzoic acid
CID 82031259
6-oxo-6-[(6-oxo-1-propyl-3-pyridinyl)amino]hexanoic acid
CID 60933349
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
3-(4-chlorophenyl)sulfanyl-N-[4-(2-oxo-1-pyridinyl)butyl]propanamide
CID 86855668
4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
CID 108788657
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
The IUPAC name of 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid (CID 92941117) is 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid.
What is the SMILES notation for 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
The canonical SMILES for 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCCCn1cc(Cl)ccc1=O.
What is the InChIKey of 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
The InChIKey is KREPBTQXJRSJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c15-11-6-7-13(19)17(10-11)9-2-1-4-12(18)16-8-3-5-14(20)21/h6-7,10H,1-5,8-9H2,(H,16,18)(H,20,21).
What are the key properties of 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-2-oxo-1-pyridinyl)pentanoylamino]butanoic acid is sourced from PubChem (CID 92941117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).