methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate

C23H26N2O8 — CID 70111165

IUPACmethyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)CN(C)C(=O)CCc2ccncc2)cc1OCC(=O)OC
InChIInChI=1S/C23H26N2O8/c1-25(21(27)7-4-16-8-10-24-11-9-16)13-18(26)17-5-6-19(32-14-22(28)30-2)20(12-17)33-15-23(29)31-3/h5-6,8-12H,4,7,13-15H2,1-3H3
InChIKeyITCPEDNOERLDBV-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.46
Rot. Bonds12

About methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate

methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate (PubChem CID 70111165) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate
PubChem CID70111165
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Namemethyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)CN(C)C(=O)CCc2ccncc2)cc1OCC(=O)OC
InChIInChI=1S/C23H26N2O8/c1-25(21(27)7-4-16-8-10-24-11-9-16)13-18(26)17-5-6-19(32-14-22(28)30-2)20(12-17)33-15-23(29)31-3/h5-6,8-12H,4,7,13-15H2,1-3H3
InChIKeyITCPEDNOERLDBV-UHFFFAOYSA-N
XLogP1.46
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid
CID 70111164
methyl 2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 112729455
methyl 3-[[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-methylamino]propanoate
CID 55882942
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 2-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]acetate
CID 60713044
methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
CID 43431151
3,4-dimethoxy-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 99274260
methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
methyl 2-pyridin-4-yloxyacetate
CID 90026078
N-methyl-N-(3-methylbutyl)-3-pyridin-4-ylpropanamide
CID 78897799
methyl 3-[methyl-(2-pyridin-4-ylacetyl)amino]propanoate
CID 54997473
2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
CID 67569255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate (CID 70111165) is methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)CN(C)C(=O)CCc2ccncc2)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate?
The InChIKey is ITCPEDNOERLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-25(21(27)7-4-16-8-10-24-11-9-16)13-18(26)17-5-6-19(32-14-22(28)30-2)20(12-17)33-15-23(29)31-3/h5-6,8-12H,4,7,13-15H2,1-3H3.
What are the key properties of methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate?
methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate has a molecular weight of 458.47 g/mol, XLogP of 1.46, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate is sourced from PubChem (CID 70111165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).