3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid

C24H39NO7 — CID 22233870

IUPAC3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OC(C)C)C(=O)O)cc1)C(=O)OC(C)C
InChIInChI=1S/C24H39NO7/c1-6-7-14-29-15-12-25(24(28)32-19(4)5)13-16-30-21-10-8-20(9-11-21)17-22(23(26)27)31-18(2)3/h8-11,18-19,22H,6-7,12-17H2,1-5H3,(H,26,27)
InChIKeyCRRUTWUVNZDEKR-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.15
Rot. Bonds16

About 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22233870) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22233870
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Name3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OC(C)C)C(=O)O)cc1)C(=O)OC(C)C
InChIInChI=1S/C24H39NO7/c1-6-7-14-29-15-12-25(24(28)32-19(4)5)13-16-30-21-10-8-20(9-11-21)17-22(23(26)27)31-18(2)3/h8-11,18-19,22H,6-7,12-17H2,1-5H3,(H,26,27)
InChIKeyCRRUTWUVNZDEKR-UHFFFAOYSA-N
XLogP4.15
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[butan-2-yloxycarbonyl(2-butoxyethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234136
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785
3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233185
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233271
3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232479
3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232225
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229438

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 22233870) is 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid is CCCCOCCN(CCOc1ccc(CC(OC(C)C)C(=O)O)cc1)C(=O)OC(C)C.
What is the InChIKey of 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is CRRUTWUVNZDEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO7/c1-6-7-14-29-15-12-25(24(28)32-19(4)5)13-16-30-21-10-8-20(9-11-21)17-22(23(26)27)31-18(2)3/h8-11,18-19,22H,6-7,12-17H2,1-5H3,(H,26,27).
What are the key properties of 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 453.58 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22233870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).