3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H40N2O5 — CID 22233327

IUPAC3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)NCC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C24H40N2O5/c1-7-30-21(22(27)28)16-19-8-10-20(11-9-19)31-15-14-26(13-12-18(2)3)23(29)25-17-24(4,5)6/h8-11,18,21H,7,12-17H2,1-6H3,(H,25,29)(H,27,28)
InChIKeyANDMITQMKZJCAS-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.20
Rot. Bonds13

About 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233327) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233327
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)NCC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C24H40N2O5/c1-7-30-21(22(27)28)16-19-8-10-20(11-9-19)31-15-14-26(13-12-18(2)3)23(29)25-17-24(4,5)6/h8-11,18,21H,7,12-17H2,1-6H3,(H,25,29)(H,27,28)
InChIKeyANDMITQMKZJCAS-UHFFFAOYSA-N
XLogP4.20
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233121
3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232226
2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22234471
3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230528
2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231636
2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233136
2-ethoxy-3-[4-[2-[2-methylpropylcarbamoyl(3-phenylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233448
3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232362
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233649
2-ethoxy-3-[4-[2-[propylcarbamoyl(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233652
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22232342
3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231822

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233327) is 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)NCC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ANDMITQMKZJCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-7-30-21(22(27)28)16-19-8-10-20(11-9-19)31-15-14-26(13-12-18(2)3)23(29)25-17-24(4,5)6/h8-11,18,21H,7,12-17H2,1-6H3,(H,25,29)(H,27,28).
What are the key properties of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 436.59 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).