methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate

C18H25NO5 — CID 2768159

IUPACmethyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate
SMILESCCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-5-24-18(22)11-16(20)19-15(10-17(21)23-4)14-8-6-13(7-9-14)12(2)3/h6-9,12,15H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyRSZLURLMCZJYIQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.48
Rot. Bonds8

About methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate

methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate (PubChem CID 2768159) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate
PubChem CID2768159
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate
SMILESCCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-5-24-18(22)11-16(20)19-15(10-17(21)23-4)14-8-6-13(7-9-14)12(2)3/h6-9,12,15H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyRSZLURLMCZJYIQ-UHFFFAOYSA-N
XLogP2.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate (CID 2768159) is methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate is CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is RSZLURLMCZJYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-24-18(22)11-16(20)19-15(10-17(21)23-4)14-8-6-13(7-9-14)12(2)3/h6-9,12,15H,5,10-11H2,1-4H3,(H,19,20).
What are the key properties of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate?
methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 335.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 2768159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).