3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C23H35NO6 — CID 22230783

IUPAC3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CCCCC1
InChIInChI=1S/C23H35NO6/c1-3-28-21(22(25)26)16-18-10-12-20(13-11-18)30-15-14-24(23(27)29-4-2)17-19-8-6-5-7-9-19/h10-13,19,21H,3-9,14-17H2,1-2H3,(H,25,26)
InChIKeyQNYSELVHAIJBBU-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.14
Rot. Bonds12

About 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230783) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230783
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CCCCC1
InChIInChI=1S/C23H35NO6/c1-3-28-21(22(25)26)16-18-10-12-20(13-11-18)30-15-14-24(23(27)29-4-2)17-19-8-6-5-7-9-19/h10-13,19,21H,3-9,14-17H2,1-2H3,(H,25,26)
InChIKeyQNYSELVHAIJBBU-UHFFFAOYSA-N
XLogP4.14
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231801
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
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-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233238
3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231258
3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229772

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230783) is 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CCCCC1.
What is the InChIKey of 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is QNYSELVHAIJBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c1-3-28-21(22(25)26)16-18-10-12-20(13-11-18)30-15-14-24(23(27)29-4-2)17-19-8-6-5-7-9-19/h10-13,19,21H,3-9,14-17H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 421.53 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).