3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H38N2O6 — CID 22232747

IUPAC3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)NC(C)CC)cc1)C(=O)O
InChIInChI=1S/C27H38N2O6/c1-4-21(3)28-27(32)29(16-9-18-34-23-10-7-6-8-11-23)17-19-35-24-14-12-22(13-15-24)20-25(26(30)31)33-5-2/h6-8,10-15,21,25H,4-5,9,16-20H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyGGTFVHPPGRPEBM-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.38
Rot. Bonds16

About 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232747) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232747
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)NC(C)CC)cc1)C(=O)O
InChIInChI=1S/C27H38N2O6/c1-4-21(3)28-27(32)29(16-9-18-34-23-10-7-6-8-11-23)17-19-35-24-14-12-22(13-15-24)20-25(26(30)31)33-5-2/h6-8,10-15,21,25H,4-5,9,16-20H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyGGTFVHPPGRPEBM-UHFFFAOYSA-N
XLogP4.38
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230905
3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230770
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718
3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233409
2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231636
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[2-methylpropylcarbamoyl(3-phenylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233448
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232747) is 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)NC(C)CC)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GGTFVHPPGRPEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-4-21(3)28-27(32)29(16-9-18-34-23-10-7-6-8-11-23)17-19-35-24-14-12-22(13-15-24)20-25(26(30)31)33-5-2/h6-8,10-15,21,25H,4-5,9,16-20H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.38, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).