2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid

C23H38N2O6 — CID 22229718

IUPAC2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NC(C)C
InChIInChI=1S/C23H38N2O6/c1-5-14-29-15-7-12-25(23(28)24-18(3)4)13-16-31-20-10-8-19(9-11-20)17-21(22(26)27)30-6-2/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyQRCUYAHCAJCRBP-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.33
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229718) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22229718
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NC(C)C
InChIInChI=1S/C23H38N2O6/c1-5-14-29-15-7-12-25(23(28)24-18(3)4)13-16-31-20-10-8-19(9-11-20)17-21(22(26)27)30-6-2/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyQRCUYAHCAJCRBP-UHFFFAOYSA-N
XLogP3.33
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234494
3-[4-[2-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
3-[4-[2-[(4-chlorophenyl)carbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230381
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229911
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231233
3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232750
3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232747
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22232624
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233013
3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230905

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22229718) is 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NC(C)C.
What is the InChIKey of 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is QRCUYAHCAJCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-5-14-29-15-7-12-25(23(28)24-18(3)4)13-16-31-20-10-8-19(9-11-20)17-21(22(26)27)30-6-2/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,24,28)(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of 3.33, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).