4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid

C21H25NO4 — CID 20987384

IUPAC4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C21H25NO4/c23-20(12-13-21(24)25)22-15-14-18-10-4-5-11-19(18)26-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11H,6,9,12-16H2,(H,22,23)(H,24,25)
InChIKeyIKYHPHDAISXBKT-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.22
Rot. Bonds11

About 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid

4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid (PubChem CID 20987384) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
PubChem CID20987384
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C21H25NO4/c23-20(12-13-21(24)25)22-15-14-18-10-4-5-11-19(18)26-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11H,6,9,12-16H2,(H,22,23)(H,24,25)
InChIKeyIKYHPHDAISXBKT-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20987534
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
2-cyano-N-[[2-(3-phenylpropoxy)phenyl]methyl]acetamide
CID 22683914
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid (CID 20987384) is 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid is O=C(O)CCC(=O)NCCc1ccccc1OCCCc1ccccc1.
What is the InChIKey of 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid?
The InChIKey is IKYHPHDAISXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-20(12-13-21(24)25)22-15-14-18-10-4-5-11-19(18)26-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11H,6,9,12-16H2,(H,22,23)(H,24,25).
What are the key properties of 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid?
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 20987384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).