3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid

C28H35NO3 — CID 23121570

IUPAC3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C28H35NO3/c1-2-17-29(18-16-28(30)31)22-24-12-13-26-21-27(15-14-25(26)20-24)32-19-8-4-7-11-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,20-21H,2,4,7-8,11,16-19,22H2,1H3,(H,30,31)
InChIKeyVQHQFUGQIISUSV-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.32
Rot. Bonds14

About 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid

3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid (PubChem CID 23121570) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
PubChem CID23121570
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C28H35NO3/c1-2-17-29(18-16-28(30)31)22-24-12-13-26-21-27(15-14-25(26)20-24)32-19-8-4-7-11-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,20-21H,2,4,7-8,11,16-19,22H2,1H3,(H,30,31)
InChIKeyVQHQFUGQIISUSV-UHFFFAOYSA-N
XLogP6.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689302
3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid
CID 174496687
2-[(3-phenylmethoxyphenyl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689958
2-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]ethanol
CID 66689165
N-methyl-1-[6-(5-phenylpentoxy)naphthalen-2-yl]methanamine
CID 66853441
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
2-[2-naphthalen-2-yloxyethyl(propyl)amino]acetic acid
CID 61007729
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
[3-(hydroxyamino)-3-hydroxyiminopropyl]-[[6-(3-phenylpropoxy)naphthalen-2-yl]methyl]carbamic acid
CID 173152671
2-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-[(5-phenyl-1H-pyrazol-4-yl)methyl]amino]ethanol
CID 66690238
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide
CID 86605038

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid?
The IUPAC name of 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid (CID 23121570) is 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid?
The canonical SMILES for 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid is CCCN(CCC(=O)O)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1.
What is the InChIKey of 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid?
The InChIKey is VQHQFUGQIISUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-2-17-29(18-16-28(30)31)22-24-12-13-26-21-27(15-14-25(26)20-24)32-19-8-4-7-11-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,20-21H,2,4,7-8,11,16-19,22H2,1H3,(H,30,31).
What are the key properties of 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid?
3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid has a molecular weight of 433.59 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid is sourced from PubChem (CID 23121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).