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

C13H16ClNO3 — CID 112517517

IUPAC4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid
SMILESCCNC(=O)C(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-15-13(18)10(7-8-12(16)17)9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyAIRNKZGIJFRKDR-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.42
Rot. Bonds6

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

4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid (PubChem CID 112517517) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid
PubChem CID112517517
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid
SMILESCCNC(=O)C(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-15-13(18)10(7-8-12(16)17)9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyAIRNKZGIJFRKDR-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid
CID 112516346
(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
CID 94687943
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
CID 8599022
2-(2-chlorophenyl)butanoate
CID 22456439
carbamic acid;3-(2-chlorophenyl)hexan-2-one
CID 145375044
N-ethyl-3-hydroxy-2-phenylpropanamide
CID 13215112
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylpentanediamide
CID 111450926
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
CID 84746174
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-ethylacetamide
CID 60505315

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid (CID 112517517) is 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid is CCNC(=O)C(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid?
The InChIKey is AIRNKZGIJFRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-15-13(18)10(7-8-12(16)17)9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid?
4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 112517517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).