2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C28H39NO6 — CID 22231002

IUPAC2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)OCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H39NO6/c1-4-22(5-2)21-29(28(32)35-18-16-23-10-8-7-9-11-23)17-19-34-25-14-12-24(13-15-25)20-26(27(30)31)33-6-3/h7-15,22,26H,4-6,16-21H2,1-3H3,(H,30,31)
InChIKeyVCFHAVNQQHGIEG-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.22
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231002) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22231002
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)OCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H39NO6/c1-4-22(5-2)21-29(28(32)35-18-16-23-10-8-7-9-11-23)17-19-34-25-14-12-24(13-15-25)20-26(27(30)31)33-6-3/h7-15,22,26H,4-6,16-21H2,1-3H3,(H,30,31)
InChIKeyVCFHAVNQQHGIEG-UHFFFAOYSA-N
XLogP5.22
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229809
2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231266
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233136
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230307
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22231002) is 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)OCCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is VCFHAVNQQHGIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6/c1-4-22(5-2)21-29(28(32)35-18-16-23-10-8-7-9-11-23)17-19-34-25-14-12-24(13-15-25)20-26(27(30)31)33-6-3/h7-15,22,26H,4-6,16-21H2,1-3H3,(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 485.62 g/mol, XLogP of 5.22, 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-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).