ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate

C25H33NO5 — CID 54139683

IUPACethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCc2ccc(NC(=O)C(C)C)cc2)cc1)OCC
InChIInChI=1S/C25H33NO5/c1-5-29-23(25(28)30-6-2)17-20-9-13-22(14-10-20)31-16-15-19-7-11-21(12-8-19)26-24(27)18(3)4/h7-14,18,23H,5-6,15-17H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKeyOAFAOMYBIZKWPY-QHCPKHFHSA-N
MW427.54 g/mol
LogP4.41
Rot. Bonds12

About ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate (PubChem CID 54139683) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
PubChem CID54139683
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCc2ccc(NC(=O)C(C)C)cc2)cc1)OCC
InChIInChI=1S/C25H33NO5/c1-5-29-23(25(28)30-6-2)17-20-9-13-22(14-10-20)31-16-15-19-7-11-21(12-8-19)26-24(27)18(3)4/h7-14,18,23H,5-6,15-17H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKeyOAFAOMYBIZKWPY-QHCPKHFHSA-N
XLogP4.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
CID 157427417
ethyl 2-ethoxy-3-[4-[2-[4-[methyl(2-methylpropanoyl)amino]phenyl]ethoxy]phenyl]propanoate
CID 54418983
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
CID 175073287
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate (CID 54139683) is ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCc2ccc(NC(=O)C(C)C)cc2)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate?
The InChIKey is OAFAOMYBIZKWPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33NO5/c1-5-29-23(25(28)30-6-2)17-20-9-13-22(14-10-20)31-16-15-19-7-11-21(12-8-19)26-24(27)18(3)4/h7-14,18,23H,5-6,15-17H2,1-4H3,(H,26,27)/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate has a molecular weight of 427.54 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 54139683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).