2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid

C35H38N2O5 — CID 135369295

IUPAC2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C(C)C(=O)O)c1
InChIInChI=1S/C35H38N2O5/c1-24-31(13-8-14-33(24)28-10-5-4-6-11-28)23-41-32-16-15-30(21-36-17-18-37-26(3)38)34(20-32)42-22-27-9-7-12-29(19-27)25(2)35(39)40/h4-16,19-20,25,36H,17-18,21-23H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyAWKCMSUWDHEYES-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.23
Rot. Bonds14

About 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid

2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 135369295) has the molecular formula C35H38N2O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
PubChem CID135369295
Molecular FormulaC35H38N2O5
Molecular Weight566.70 g/mol
Exact Mass566.28
IUPAC Name2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C(C)C(=O)O)c1
InChIInChI=1S/C35H38N2O5/c1-24-31(13-8-14-33(24)28-10-5-4-6-11-28)23-41-32-16-15-30(21-36-17-18-37-26(3)38)34(20-32)42-22-27-9-7-12-29(19-27)25(2)35(39)40/h4-16,19-20,25,36H,17-18,21-23H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyAWKCMSUWDHEYES-UHFFFAOYSA-N
XLogP6.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
CID 163941886
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434860
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333
N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 160950180
(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 123888369
1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
CID 146240043
N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide
CID 144947421
N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 159681435
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
CID 139489829
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid (CID 135369295) is 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is AWKCMSUWDHEYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5/c1-24-31(13-8-14-33(24)28-10-5-4-6-11-28)23-41-32-16-15-30(21-36-17-18-37-26(3)38)34(20-32)42-22-27-9-7-12-29(19-27)25(2)35(39)40/h4-16,19-20,25,36H,17-18,21-23H2,1-3H3,(H,37,38)(H,39,40).
What are the key properties of 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid?
2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 566.70 g/mol, XLogP of 6.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135369295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).