5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid

C14H19ClN2O3 — CID 123511597

IUPAC5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCCCc1ccc(Cl)nc1
InChIInChI=1S/C14H19ClN2O3/c15-12-8-7-11(10-17-12)4-1-2-9-16-13(18)5-3-6-14(19)20/h7-8,10H,1-6,9H2,(H,16,18)(H,19,20)
InChIKeyRNNRZNIGYIZHSE-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.43
Rot. Bonds9

About 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid

5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid (PubChem CID 123511597) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid
PubChem CID123511597
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCCCc1ccc(Cl)nc1
InChIInChI=1S/C14H19ClN2O3/c15-12-8-7-11(10-17-12)4-1-2-9-16-13(18)5-3-6-14(19)20/h7-8,10H,1-6,9H2,(H,16,18)(H,19,20)
InChIKeyRNNRZNIGYIZHSE-UHFFFAOYSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
5-oxo-5-(5-pyridin-2-ylpentylamino)pentanoic acid
CID 123323650
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500
6-[[2-(6-methyl-3-pyridinyl)acetyl]amino]hexanoic acid
CID 119220030
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
5-[2-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 94693925
5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid
CID 62996023
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid (CID 123511597) is 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCCCCc1ccc(Cl)nc1.
What is the InChIKey of 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid?
The InChIKey is RNNRZNIGYIZHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-12-8-7-11(10-17-12)4-1-2-9-16-13(18)5-3-6-14(19)20/h7-8,10H,1-6,9H2,(H,16,18)(H,19,20).
What are the key properties of 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid?
5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123511597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).