5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid

C13H16ClNO3 — CID 4685096

IUPAC5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c14-11-6-4-10(5-7-11)8-9-15-12(16)2-1-3-13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)
InChIKeySTRZUXJFGRPPIZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.25
Rot. Bonds7

About 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid

5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 4685096) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
PubChem CID4685096
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c14-11-6-4-10(5-7-11)8-9-15-12(16)2-1-3-13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)
InChIKeySTRZUXJFGRPPIZ-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid (CID 4685096) is 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is STRZUXJFGRPPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-11-6-4-10(5-7-11)8-9-15-12(16)2-1-3-13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid?
5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 4685096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).