3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H37NO7 — CID 22233409

IUPAC3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)OC(C)CC)cc1)C(=O)O
InChIInChI=1S/C27H37NO7/c1-4-21(3)35-27(31)28(16-9-18-33-23-10-7-6-8-11-23)17-19-34-24-14-12-22(13-15-24)20-25(26(29)30)32-5-2/h6-8,10-15,21,25H,4-5,9,16-20H2,1-3H3,(H,29,30)
InChIKeyXLHIPMSUGUSYGR-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.80
Rot. Bonds16

About 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233409) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233409
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)OC(C)CC)cc1)C(=O)O
InChIInChI=1S/C27H37NO7/c1-4-21(3)35-27(31)28(16-9-18-33-23-10-7-6-8-11-23)17-19-34-24-14-12-22(13-15-24)20-25(26(29)30)32-5-2/h6-8,10-15,21,25H,4-5,9,16-20H2,1-3H3,(H,29,30)
InChIKeyXLHIPMSUGUSYGR-UHFFFAOYSA-N
XLogP4.80
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.80
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
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229876
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232747
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234213

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233409) is 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)OC(C)CC)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is XLHIPMSUGUSYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO7/c1-4-21(3)35-27(31)28(16-9-18-33-23-10-7-6-8-11-23)17-19-34-24-14-12-22(13-15-24)20-25(26(29)30)32-5-2/h6-8,10-15,21,25H,4-5,9,16-20H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 487.59 g/mol, XLogP of 4.80, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).