methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate

C25H32N2O5 — CID 155115262

IUPACmethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)N(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O5/c1-6-21(27(7-2)15-22(28)32-16-19-11-9-8-10-12-19)24(29)26-23-18(4)13-17(3)14-20(23)25(30)31-5/h8-14,21H,6-7,15-16H2,1-5H3,(H,26,29)
InChIKeyLFEGOIUJZKCASB-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.87
Rot. Bonds10

About methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate

methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate (PubChem CID 155115262) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
PubChem CID155115262
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namemethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)N(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O5/c1-6-21(27(7-2)15-22(28)32-16-19-11-9-8-10-12-19)24(29)26-23-18(4)13-17(3)14-20(23)25(30)31-5/h8-14,21H,6-7,15-16H2,1-5H3,(H,26,29)
InChIKeyLFEGOIUJZKCASB-UHFFFAOYSA-N
XLogP3.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
CID 155115266
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
CID 155693040
methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
CID 155692975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate (CID 155115262) is methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate is CCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)N(CC)CC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate?
The InChIKey is LFEGOIUJZKCASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-6-21(27(7-2)15-22(28)32-16-19-11-9-8-10-12-19)24(29)26-23-18(4)13-17(3)14-20(23)25(30)31-5/h8-14,21H,6-7,15-16H2,1-5H3,(H,26,29).
What are the key properties of methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate?
methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate has a molecular weight of 440.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate is sourced from PubChem (CID 155115262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).