3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H40N2O5 — CID 22230528

IUPAC3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CCC(C)(C)C
InChIInChI=1S/C24H40N2O5/c1-6-8-14-25-23(29)26(15-13-24(3,4)5)16-17-31-20-11-9-19(10-12-20)18-21(22(27)28)30-7-2/h9-12,21H,6-8,13-18H2,1-5H3,(H,25,29)(H,27,28)
InChIKeyVYPCIAUESJWVJM-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.35
Rot. Bonds14

About 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230528) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230528
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CCC(C)(C)C
InChIInChI=1S/C24H40N2O5/c1-6-8-14-25-23(29)26(15-13-24(3,4)5)16-17-31-20-11-9-19(10-12-20)18-21(22(27)28)30-7-2/h9-12,21H,6-8,13-18H2,1-5H3,(H,25,29)(H,27,28)
InChIKeyVYPCIAUESJWVJM-UHFFFAOYSA-N
XLogP4.35
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231132
3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232382
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234494
2-ethoxy-3-[4-[2-[3-(4-fluorophenoxy)propyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233744
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22230033
3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232226
2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22232624
3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233327
3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233121
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230528) is 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CCC(C)(C)C.
What is the InChIKey of 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is VYPCIAUESJWVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-6-8-14-25-23(29)26(15-13-24(3,4)5)16-17-31-20-11-9-19(10-12-20)18-21(22(27)28)30-7-2/h9-12,21H,6-8,13-18H2,1-5H3,(H,25,29)(H,27,28).
What are the key properties of 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 436.59 g/mol, XLogP of 4.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).