methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate

C16H22N2O4 — CID 108957317

IUPACmethyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NC(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)17-14(20)16(3,4)15(21)18-12-9-7-6-8-11(12)13(19)22-5/h6-10H,1-5H3,(H,17,20)(H,18,21)
InChIKeyQEPCRQWVKWOPNU-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate

methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate (PubChem CID 108957317) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
PubChem CID108957317
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NC(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)17-14(20)16(3,4)15(21)18-12-9-7-6-8-11(12)13(19)22-5/h6-10H,1-5H3,(H,17,20)(H,18,21)
InChIKeyQEPCRQWVKWOPNU-UHFFFAOYSA-N
XLogP1.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
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-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967382
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108965859
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108963306
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]benzoate
CID 888208
2-[[2-(4-fluorophenoxy)-2-methylpropanoyl]amino]-N-propan-2-ylbenzamide
CID 86982882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate (CID 108957317) is methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NC(C)C.
What is the InChIKey of methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate?
The InChIKey is QEPCRQWVKWOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)17-14(20)16(3,4)15(21)18-12-9-7-6-8-11(12)13(19)22-5/h6-10H,1-5H3,(H,17,20)(H,18,21).
What are the key properties of methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate?
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108957317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).