3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid

C27H31NO3 — CID 23121607

IUPAC3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31NO3/c29-27(30)17-20-28-19-7-8-22-13-15-25(16-14-22)31-21-18-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,28H,7-8,17-21H2,(H,29,30)
InChIKeyLQYJNHICEBLRFU-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.28
Rot. Bonds13

About 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid

3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid (PubChem CID 23121607) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
PubChem CID23121607
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31NO3/c29-27(30)17-20-28-19-7-8-22-13-15-25(16-14-22)31-21-18-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,28H,7-8,17-21H2,(H,29,30)
InChIKeyLQYJNHICEBLRFU-UHFFFAOYSA-N
XLogP5.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.28
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

3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-(3,3-diphenylpropylamino)propanoic acid;hydrochloride
CID 10267968
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691
3-(6-phenylhexylamino)propanoic acid
CID 19811158
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid (CID 23121607) is 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid is O=C(O)CCNCCCc1ccc(OCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid?
The InChIKey is LQYJNHICEBLRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c29-27(30)17-20-28-19-7-8-22-13-15-25(16-14-22)31-21-18-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,28H,7-8,17-21H2,(H,29,30).
What are the key properties of 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid?
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).