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

C25H31NO7 — CID 22230918

IUPAC3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccccc2OC)cc1)C(=O)O
InChIInChI=1S/C25H31NO7/c1-3-31-23(24(27)28)16-18-10-12-20(13-11-18)32-15-14-26(17-19-8-9-19)25(29)33-22-7-5-4-6-21(22)30-2/h4-7,10-13,19,23H,3,8-9,14-17H2,1-2H3,(H,27,28)
InChIKeyXCDLGYRLIWBABJ-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.02
Rot. Bonds13

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

3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230918) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230918
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccccc2OC)cc1)C(=O)O
InChIInChI=1S/C25H31NO7/c1-3-31-23(24(27)28)16-18-10-12-20(13-11-18)32-15-14-26(17-19-8-9-19)25(29)33-22-7-5-4-6-21(22)30-2/h4-7,10-13,19,23H,3,8-9,14-17H2,1-2H3,(H,27,28)
InChIKeyXCDLGYRLIWBABJ-UHFFFAOYSA-N
XLogP4.02
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233238
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233383
3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232479
2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232306
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229551
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230111
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230918) is 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccccc2OC)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is XCDLGYRLIWBABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7/c1-3-31-23(24(27)28)16-18-10-12-20(13-11-18)32-15-14-26(17-19-8-9-19)25(29)33-22-7-5-4-6-21(22)30-2/h4-7,10-13,19,23H,3,8-9,14-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 457.52 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).