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

C22H35NO6 — CID 22230559

IUPAC3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(C)C
InChIInChI=1S/C22H35NO6/c1-5-7-13-29-22(26)23(16-17(3)4)12-14-28-19-10-8-18(9-11-19)15-20(21(24)25)27-6-2/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,24,25)
InChIKeyXLFDPCGEBOSEQO-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.99
Rot. Bonds14

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

3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230559) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230559
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(C)C
InChIInChI=1S/C22H35NO6/c1-5-7-13-29-22(26)23(16-17(3)4)12-14-28-19-10-8-18(9-11-19)15-20(21(24)25)27-6-2/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,24,25)
InChIKeyXLFDPCGEBOSEQO-UHFFFAOYSA-N
XLogP3.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.99
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-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229809
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473
3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232485
3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232225
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230559) is 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(C)C.
What is the InChIKey of 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is XLFDPCGEBOSEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-5-7-13-29-22(26)23(16-17(3)4)12-14-28-19-10-8-18(9-11-19)15-20(21(24)25)27-6-2/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 409.52 g/mol, XLogP of 3.99, 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(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).