methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C21H22N2O6 — CID 108969825

IUPACmethyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C21H22N2O6/c1-21(2,19(26)22-14-11-9-13(10-12-14)17(24)28-3)20(27)23-16-8-6-5-7-15(16)18(25)29-4/h5-12H,1-4H3,(H,22,26)(H,23,27)
InChIKeyNJUASZCBQUYSNS-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108969825) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108969825
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C21H22N2O6/c1-21(2,19(26)22-14-11-9-13(10-12-14)17(24)28-3)20(27)23-16-8-6-5-7-15(16)18(25)29-4/h5-12H,1-4H3,(H,22,26)(H,23,27)
InChIKeyNJUASZCBQUYSNS-UHFFFAOYSA-N
XLogP2.86
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967382
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967901
methyl 2-[[2-[(4-methoxycarbonylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143863
methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967835
methyl 2-[(4-acetylphenyl)carbamoylamino]benzoate
CID 108992262
methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969092
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108969825) is methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is NJUASZCBQUYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-21(2,19(26)22-14-11-9-13(10-12-14)17(24)28-3)20(27)23-16-8-6-5-7-15(16)18(25)29-4/h5-12H,1-4H3,(H,22,26)(H,23,27).
What are the key properties of methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108969825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).