3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H32N2O6 — CID 22230111

IUPAC3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Nc2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C25H32N2O6/c1-3-32-23(24(28)29)16-18-6-10-22(11-7-18)33-15-14-27(17-19-4-5-19)25(30)26-20-8-12-21(31-2)13-9-20/h6-13,19,23H,3-5,14-17H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyJABCUKAMMDNEKY-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.05
Rot. Bonds13

About 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230111) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230111
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Nc2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C25H32N2O6/c1-3-32-23(24(28)29)16-18-6-10-22(11-7-18)33-15-14-27(17-19-4-5-19)25(30)26-20-8-12-21(31-2)13-9-20/h6-13,19,23H,3-5,14-17H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyJABCUKAMMDNEKY-UHFFFAOYSA-N
XLogP4.05
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

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Related Compounds

3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230776
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233650
3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234379
3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230729
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234376
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233238
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230111) is 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Nc2ccc(OC)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is JABCUKAMMDNEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-3-32-23(24(28)29)16-18-6-10-22(11-7-18)33-15-14-27(17-19-4-5-19)25(30)26-20-8-12-21(31-2)13-9-20/h6-13,19,23H,3-5,14-17H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 456.54 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).