1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate

C15H19NO5 — CID 174491900

IUPAC1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)ONC(=O)Cc1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-12(14(18)20-4-2)15(19)21-16-13(17)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17)
InChIKeyCGFBCYPDJXKFIC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.39
Rot. Bonds6

About 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate

1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate (PubChem CID 174491900) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
PubChem CID174491900
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)ONC(=O)Cc1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-12(14(18)20-4-2)15(19)21-16-13(17)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17)
InChIKeyCGFBCYPDJXKFIC-UHFFFAOYSA-N
XLogP1.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
CID 159593706
ethyl 2-phenylacetate
CID 7590
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate (CID 174491900) is 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)ONC(=O)Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate?
The InChIKey is CGFBCYPDJXKFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-12(14(18)20-4-2)15(19)21-16-13(17)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17).
What are the key properties of 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate?
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate has a molecular weight of 293.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate is sourced from PubChem (CID 174491900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).