ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate

C21H25NO5 — CID 10833035

IUPACethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)C(CN)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO5/c1-4-27-21(24)19(20(23)15-7-11-17(26-3)12-8-15)18(13-22)14-5-9-16(25-2)10-6-14/h5-12,18-19H,4,13,22H2,1-3H3
InChIKeyJEMLWLJCGIRWBZ-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.81
Rot. Bonds9

About ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate

ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate (PubChem CID 10833035) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
PubChem CID10833035
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)C(CN)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO5/c1-4-27-21(24)19(20(23)15-7-11-17(26-3)12-8-15)18(13-22)14-5-9-16(25-2)10-6-14/h5-12,18-19H,4,13,22H2,1-3H3
InChIKeyJEMLWLJCGIRWBZ-UHFFFAOYSA-N
XLogP2.81
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
CID 10501715
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
CID 124640163
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate?
The IUPAC name of ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate (CID 10833035) is ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate is CCOC(=O)C(C(=O)c1ccc(OC)cc1)C(CN)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate?
The InChIKey is JEMLWLJCGIRWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-27-21(24)19(20(23)15-7-11-17(26-3)12-8-15)18(13-22)14-5-9-16(25-2)10-6-14/h5-12,18-19H,4,13,22H2,1-3H3.
What are the key properties of ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate?
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate has a molecular weight of 371.43 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 10833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).