(2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate

C17H13NO5 — CID 2458064

IUPAC(2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate
SMILESNC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13NO5/c18-14(19)10-23-17(22)13-8-6-12(7-9-13)16(21)15(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19)
InChIKeyPKUACVZSCIVJOZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.39
Rot. Bonds6

About (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate

(2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate (PubChem CID 2458064) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate
PubChem CID2458064
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate
SMILESNC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13NO5/c18-14(19)10-23-17(22)13-8-6-12(7-9-13)16(21)15(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19)
InChIKeyPKUACVZSCIVJOZ-UHFFFAOYSA-N
XLogP1.39
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate (CID 2458064) is (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate is NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate?
The InChIKey is PKUACVZSCIVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c18-14(19)10-23-17(22)13-8-6-12(7-9-13)16(21)15(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19).
What are the key properties of (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate?
(2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate has a molecular weight of 311.29 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 (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate is sourced from PubChem (CID 2458064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).