3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H37NO8 — CID 22232479

IUPAC3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1OC
InChIInChI=1S/C27H37NO8/c1-4-6-17-33-18-15-28(27(31)36-24-10-8-7-9-23(24)32-3)16-19-35-22-13-11-21(12-14-22)20-25(26(29)30)34-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,29,30)
InChIKeyHPDFSAONOLETDU-UHFFFAOYSA-N
MW503.59 g/mol
LogP4.42
Rot. Bonds17

About 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232479) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232479
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1OC
InChIInChI=1S/C27H37NO8/c1-4-6-17-33-18-15-28(27(31)36-24-10-8-7-9-23(24)32-3)16-19-35-22-13-11-21(12-14-22)20-25(26(29)30)34-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,29,30)
InChIKeyHPDFSAONOLETDU-UHFFFAOYSA-N
XLogP4.42
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232306
3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229438
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229551
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234213
3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233271
3-[4-[2-[butan-2-yloxycarbonyl(2-butoxyethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234136
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233756
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232479) is 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1OC.
What is the InChIKey of 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is HPDFSAONOLETDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO8/c1-4-6-17-33-18-15-28(27(31)36-24-10-8-7-9-23(24)32-3)16-19-35-22-13-11-21(12-14-22)20-25(26(29)30)34-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 503.59 g/mol, XLogP of 4.42, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).