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

C22H33NO6 — CID 22232303

IUPAC3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CC1
InChIInChI=1S/C22H33NO6/c1-3-5-13-29-22(26)23(16-18-6-7-18)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)
InChIKeyLXXIHRIPTNRPOV-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.75
Rot. Bonds14

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

3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232303) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232303
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CC1
InChIInChI=1S/C22H33NO6/c1-3-5-13-29-22(26)23(16-18-6-7-18)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)
InChIKeyLXXIHRIPTNRPOV-UHFFFAOYSA-N
XLogP3.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559
3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229809
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231801
3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233238
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232303) is 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC1CC1.
What is the InChIKey of 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is LXXIHRIPTNRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-3-5-13-29-22(26)23(16-18-6-7-18)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-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).