ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate

C23H29NO7S — CID 10217199

IUPACethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(=O)CCc2ccc(OS(C)(=O)=O)cc2)cc1)OCC
InChIInChI=1S/C23H29NO7S/c1-4-29-21(23(26)30-5-2)16-18-6-11-19(12-7-18)24-22(25)15-10-17-8-13-20(14-9-17)31-32(3,27)28/h6-9,11-14,21H,4-5,10,15-16H2,1-3H3,(H,24,25)
InChIKeyIDZPFZHXIPXQKL-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.11
Rot. Bonds12

About ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate (PubChem CID 10217199) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
PubChem CID10217199
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Nameethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(=O)CCc2ccc(OS(C)(=O)=O)cc2)cc1)OCC
InChIInChI=1S/C23H29NO7S/c1-4-29-21(23(26)30-5-2)16-18-6-11-19(12-7-18)24-22(25)15-10-17-8-13-20(14-9-17)31-32(3,27)28/h6-9,11-14,21H,4-5,10,15-16H2,1-3H3,(H,24,25)
InChIKeyIDZPFZHXIPXQKL-UHFFFAOYSA-N
XLogP3.11
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
CID 59639976
[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87619098
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
CID 10439118
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 (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
N-(4-propylphenyl)-3-(4-sulfamoylphenyl)propanamide
CID 24571120
3-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 19225956
N-[4-(4-methylphenoxy)phenyl]-3-(4-sulfamoylphenyl)propanamide
CID 24575363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate (CID 10217199) is ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate is CCOC(=O)C(Cc1ccc(NC(=O)CCc2ccc(OS(C)(=O)=O)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate?
The InChIKey is IDZPFZHXIPXQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-4-29-21(23(26)30-5-2)16-18-6-11-19(12-7-18)24-22(25)15-10-17-8-13-20(14-9-17)31-32(3,27)28/h6-9,11-14,21H,4-5,10,15-16H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate has a molecular weight of 463.55 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate is sourced from PubChem (CID 10217199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).