ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate

C17H25NO6 — CID 56651886

IUPACethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(C)(C)Cc1cc(OC)c(O)cc1OC
InChIInChI=1S/C17H25NO6/c1-6-24-16(21)9-15(20)18-17(2,3)10-11-7-14(23-5)12(19)8-13(11)22-4/h7-8,19H,6,9-10H2,1-5H3,(H,18,20)
InChIKeySTVOWNDAKMJOQS-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.80
Rot. Bonds8

About ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate

ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate (PubChem CID 56651886) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate
PubChem CID56651886
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nameethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(C)(C)Cc1cc(OC)c(O)cc1OC
InChIInChI=1S/C17H25NO6/c1-6-24-16(21)9-15(20)18-17(2,3)10-11-7-14(23-5)12(19)8-13(11)22-4/h7-8,19H,6,9-10H2,1-5H3,(H,18,20)
InChIKeySTVOWNDAKMJOQS-UHFFFAOYSA-N
XLogP1.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate with MolForge

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Related Compounds

3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
N-(1-amino-2-methylpropan-2-yl)-2-(2-methoxy-4-methylphenyl)acetamide
CID 110832913
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
N-(1-amino-2-methylpropan-2-yl)-2-(2-methoxy-5-methylphenyl)acetamide
CID 110832873
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
2,5-diethyl-4-methoxyphenol
CID 162375149
diethyl propanedioate;titanium
CID 174779178
ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate (CID 56651886) is ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NC(C)(C)Cc1cc(OC)c(O)cc1OC.
What is the InChIKey of ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate?
The InChIKey is STVOWNDAKMJOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-6-24-16(21)9-15(20)18-17(2,3)10-11-7-14(23-5)12(19)8-13(11)22-4/h7-8,19H,6,9-10H2,1-5H3,(H,18,20).
What are the key properties of ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate?
ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate has a molecular weight of 339.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 56651886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).