2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C27H37NO6 — CID 22232267

IUPAC2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H37NO6/c1-3-5-6-10-17-28(27(31)34-21-23-11-8-7-9-12-23)18-19-33-24-15-13-22(14-16-24)20-25(26(29)30)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,29,30)
InChIKeyVOZHITYVHJBNOQ-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.32
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232267) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232267
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H37NO6/c1-3-5-6-10-17-28(27(31)34-21-23-11-8-7-9-12-23)18-19-33-24-15-13-22(14-16-24)20-25(26(29)30)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,29,30)
InChIKeyVOZHITYVHJBNOQ-UHFFFAOYSA-N
XLogP5.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.32
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

(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[phenylmethoxycarbonyl(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22232992
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22229980
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233021
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232950

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22232267) is 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is VOZHITYVHJBNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-3-5-6-10-17-28(27(31)34-21-23-11-8-7-9-12-23)18-19-33-24-15-13-22(14-16-24)20-25(26(29)30)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 471.59 g/mol, XLogP of 5.32, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).