methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate

C22H23N3O6 — CID 102334176

IUPACmethyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIInChI=1S/C22H23N3O6/c1-13(26)23-17-8-6-5-7-16(17)18(27)20(29)24-15-11-9-14(10-12-15)19(28)25-22(2,3)21(30)31-4/h5-12H,1-4H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyBRVHNWGYUVERAJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.15
Rot. Bonds7

About methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate

methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate (PubChem CID 102334176) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate
PubChem CID102334176
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIInChI=1S/C22H23N3O6/c1-13(26)23-17-8-6-5-7-16(17)18(27)20(29)24-15-11-9-14(10-12-15)19(28)25-22(2,3)21(30)31-4/h5-12H,1-4H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyBRVHNWGYUVERAJ-UHFFFAOYSA-N
XLogP2.15
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate (CID 102334176) is methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1.
What is the InChIKey of methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate?
The InChIKey is BRVHNWGYUVERAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13(26)23-17-8-6-5-7-16(17)18(27)20(29)24-15-11-9-14(10-12-15)19(28)25-22(2,3)21(30)31-4/h5-12H,1-4H3,(H,23,26)(H,24,29)(H,25,28).
What are the key properties of methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate?
methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate has a molecular weight of 425.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 102334176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).