3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C22H34N2O5 — CID 22234546

IUPAC3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C22H34N2O5/c1-4-28-20(21(25)26)14-17-8-10-19(11-9-17)29-13-12-24(15-18-6-5-7-18)22(27)23-16(2)3/h8-11,16,18,20H,4-7,12-15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyJWPJRSSSRMBWGR-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.32
Rot. Bonds12

About 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234546) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22234546
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C22H34N2O5/c1-4-28-20(21(25)26)14-17-8-10-19(11-9-17)29-13-12-24(15-18-6-5-7-18)22(27)23-16(2)3/h8-11,16,18,20H,4-7,12-15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyJWPJRSSSRMBWGR-UHFFFAOYSA-N
XLogP3.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233
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-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233429
3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230729
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718
3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230111
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234546) is 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)NC(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is JWPJRSSSRMBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-4-28-20(21(25)26)14-17-8-10-19(11-9-17)29-13-12-24(15-18-6-5-7-18)22(27)23-16(2)3/h8-11,16,18,20H,4-7,12-15H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 406.52 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).