ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate

C28H36N2O6 — CID 101157552

IUPACethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(CCc2ccc(CC(NC(C)=O)C(=O)OCC)cc2)cc1)NC(C)=O
InChIInChI=1S/C28H36N2O6/c1-5-35-27(33)25(29-19(3)31)17-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)18-26(30-20(4)32)28(34)36-6-2/h9-16,25-26H,5-8,17-18H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyXVMLOALQYZSBJW-UHFFFAOYSA-N
MW496.60 g/mol
LogP2.69
Rot. Bonds13

About ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate

ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate (PubChem CID 101157552) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
PubChem CID101157552
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Nameethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(CCc2ccc(CC(NC(C)=O)C(=O)OCC)cc2)cc1)NC(C)=O
InChIInChI=1S/C28H36N2O6/c1-5-35-27(33)25(29-19(3)31)17-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)18-26(30-20(4)32)28(34)36-6-2/h9-16,25-26H,5-8,17-18H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyXVMLOALQYZSBJW-UHFFFAOYSA-N
XLogP2.69
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate?
The IUPAC name of ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate (CID 101157552) is ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate is CCOC(=O)C(Cc1ccc(CCc2ccc(CC(NC(C)=O)C(=O)OCC)cc2)cc1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate?
The InChIKey is XVMLOALQYZSBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-5-35-27(33)25(29-19(3)31)17-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)18-26(30-20(4)32)28(34)36-6-2/h9-16,25-26H,5-8,17-18H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate?
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate has a molecular weight of 496.60 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate is sourced from PubChem (CID 101157552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).