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Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate

C23H27ClN2O6 — CID 55776227

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN2O6/c1-14(2)25-21(27)13-32-19-10-7-16(11-20(19)30-3)23(29)26-18(12-22(28)31-4)15-5-8-17(24)9-6-15/h5-11,14,18H,12-13H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyMANZJRMBEQRGIF-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.29
Rot. Bonds10

About Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate

Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate (PubChem CID 55776227) has the molecular formula C23H27ClN2O6 and a molecular weight of 462.93 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound NameMethyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
PubChem CID55776227
Molecular FormulaC23H27ClN2O6
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN2O6/c1-14(2)25-21(27)13-32-19-10-7-16(11-20(19)30-3)23(29)26-18(12-22(28)31-4)15-5-8-17(24)9-6-15/h5-11,14,18H,12-13H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyMANZJRMBEQRGIF-UHFFFAOYSA-N
XLogP3.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate?
The IUPAC name of Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate (CID 55776227) is methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate.
What is the SMILES notation for Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate?
The canonical SMILES for Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate?
The InChIKey is MANZJRMBEQRGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6/c1-14(2)25-21(27)13-32-19-10-7-16(11-20(19)30-3)23(29)26-18(12-22(28)31-4)15-5-8-17(24)9-6-15/h5-11,14,18H,12-13H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate?
Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate has a molecular weight of 462.93 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 55776227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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