methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate

C17H25N3O4 — CID 8766688

IUPACmethyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-17(2,3)19-15(22)11-20(4)10-14(21)18-13-9-7-6-8-12(13)16(23)24-5/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,22)
InChIKeyIQCPXSQDMKLPMB-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.26
Rot. Bonds6

About methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate

methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate (PubChem CID 8766688) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
PubChem CID8766688
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-17(2,3)19-15(22)11-20(4)10-14(21)18-13-9-7-6-8-12(13)16(23)24-5/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,22)
InChIKeyIQCPXSQDMKLPMB-UHFFFAOYSA-N
XLogP1.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]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-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
CID 9339387
methyl 2-[[2-[acetyl(tert-butyl)amino]acetyl]amino]benzoate
CID 113166201
methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9040291
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
methyl 2-[[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]amino]benzoate
CID 109001431
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzoate
CID 9252455
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 8766799
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8756798
3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
CID 166200466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate (CID 8766688) is methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C)CC(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
The InChIKey is IQCPXSQDMKLPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)19-15(22)11-20(4)10-14(21)18-13-9-7-6-8-12(13)16(23)24-5/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,22).
What are the key properties of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate has a molecular weight of 335.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 8766688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).