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

C22H33NO6 — CID 22232320

IUPAC3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CCC1
InChIInChI=1S/C22H33NO6/c1-3-13-29-22(26)23(16-18-6-5-7-18)12-14-28-19-10-8-17(9-11-19)15-20(21(24)25)27-4-2/h8-11,18,20H,3-7,12-16H2,1-2H3,(H,24,25)
InChIKeyDZCGUSMJFHGEBV-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.75
Rot. Bonds13

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

3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232320) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232320
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CCC1
InChIInChI=1S/C22H33NO6/c1-3-13-29-22(26)23(16-18-6-5-7-18)12-14-28-19-10-8-17(9-11-19)15-20(21(24)25)27-4-2/h8-11,18,20H,3-7,12-16H2,1-2H3,(H,24,25)
InChIKeyDZCGUSMJFHGEBV-UHFFFAOYSA-N
XLogP3.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231801
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
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-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232320) is 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CCC1.
What is the InChIKey of 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is DZCGUSMJFHGEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-3-13-29-22(26)23(16-18-6-5-7-18)12-14-28-19-10-8-17(9-11-19)15-20(21(24)25)27-4-2/h8-11,18,20H,3-7,12-16H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).