3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid

C12H14ClNO3 — CID 82132170

IUPAC3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-14-11(15)6-9(7-12(16)17)8-2-4-10(13)5-3-8/h2-5,9H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLJFCZPLHFWTLGO-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.03
Rot. Bonds5

About 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid

3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid (PubChem CID 82132170) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
PubChem CID82132170
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-14-11(15)6-9(7-12(16)17)8-2-4-10(13)5-3-8/h2-5,9H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLJFCZPLHFWTLGO-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
5-(5-chloro-2-hydroxyanilino)-3-(4-chlorophenyl)-5-oxopentanoic acid
CID 66759860
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
CID 82298975
sodium;3-(4-chlorophenyl)-4-hydroxybutanoic acid;hydride
CID 132988119
5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid
CID 76901440
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
3-(2-fluorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82129844
3-(4-chlorophenyl)-5-[(2-methyl-3-oxo-1H-isoindol-5-yl)amino]-5-oxopentanoic acid
CID 91953209
2-[[4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid
CID 154808714
3-(3-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
CID 112511466
2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
CID 44668115

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid (CID 82132170) is 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid is CNC(=O)CC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is LJFCZPLHFWTLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14-11(15)6-9(7-12(16)17)8-2-4-10(13)5-3-8/h2-5,9H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid?
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 82132170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).