methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate

C16H22N2O4 — CID 113158958

IUPACmethyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CC(C)C)C(C)=O)cc1
InChIInChI=1S/C16H22N2O4/c1-11(2)9-18(12(3)19)10-15(20)17-14-7-5-13(6-8-14)16(21)22-4/h5-8,11H,9-10H2,1-4H3,(H,17,20)
InChIKeyPCPWTGGCLODUJM-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate

methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate (PubChem CID 113158958) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate
PubChem CID113158958
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CC(C)C)C(C)=O)cc1
InChIInChI=1S/C16H22N2O4/c1-11(2)9-18(12(3)19)10-15(20)17-14-7-5-13(6-8-14)16(21)22-4/h5-8,11H,9-10H2,1-4H3,(H,17,20)
InChIKeyPCPWTGGCLODUJM-UHFFFAOYSA-N
XLogP1.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[bis(2-methylpropyl)carbamothioylamino]benzoate
CID 726370
methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate
CID 113160912
2-[acetyl(3-methylbutyl)amino]-N-(4-acetylphenyl)acetamide
CID 113166595
2-[acetyl(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113158934
2-[acetyl(2-methylpropyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113158964
3-[acetyl(2-methylpropyl)amino]-N-(4-acetylphenyl)propanamide
CID 113116053
2-[acetyl(2-methylpropyl)amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113158932
2-[acetyl(2-methylpropyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113158977
2-[acetyl(3-methylbutyl)amino]-N-(4-methylphenyl)acetamide
CID 113166544
methyl 4-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176421
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate (CID 113158958) is methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(CC(C)C)C(C)=O)cc1.
What is the InChIKey of methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate?
The InChIKey is PCPWTGGCLODUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(2)9-18(12(3)19)10-15(20)17-14-7-5-13(6-8-14)16(21)22-4/h5-8,11H,9-10H2,1-4H3,(H,17,20).
What are the key properties of methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113158958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).