3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H31NO6 — CID 22233238

IUPAC3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C25H31NO6/c1-3-30-23(24(27)28)16-19-10-12-21(13-11-19)31-15-14-26(17-20-8-9-20)25(29)32-22-7-5-4-6-18(22)2/h4-7,10-13,20,23H,3,8-9,14-17H2,1-2H3,(H,27,28)
InChIKeyBWQIVGBHWCNSBB-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.32
Rot. Bonds12

About 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233238) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233238
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C25H31NO6/c1-3-30-23(24(27)28)16-19-10-12-21(13-11-19)31-15-14-26(17-20-8-9-20)25(29)32-22-7-5-4-6-18(22)2/h4-7,10-13,20,23H,3,8-9,14-17H2,1-2H3,(H,27,28)
InChIKeyBWQIVGBHWCNSBB-UHFFFAOYSA-N
XLogP4.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231094
3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233383
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229917
3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231930
2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22230547
3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320
3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230111
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233238) is 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccccc2C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BWQIVGBHWCNSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-3-30-23(24(27)28)16-19-10-12-21(13-11-19)31-15-14-26(17-20-8-9-20)25(29)32-22-7-5-4-6-18(22)2/h4-7,10-13,20,23H,3,8-9,14-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).