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

C31H35N3O10 — CID 70111164

IUPACmethyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid
SMILESCOC(=O)COc1ccc(C(=O)CN(C)C(=O)CCc2ccncc2)cc1OCC(=O)OC.O=C(O)CCc1ccncc1
InChIInChI=1S/C23H26N2O8.C8H9NO2/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;10-8(11)2-1-7-3-5-9-6-4-7/h5-6,8-12H,4,7,13-15H2,1-3H3;3-6H,1-2H2,(H,10,11)
InChIKeyXZXOMEZKMACLOW-UHFFFAOYSA-N
MW609.63 g/mol
LogP2.56
Rot. Bonds15

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

methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid (PubChem CID 70111164) has the molecular formula C31H35N3O10 and a molecular weight of 609.63 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid
PubChem CID70111164
Molecular FormulaC31H35N3O10
Molecular Weight609.63 g/mol
Exact Mass609.23
IUPAC Namemethyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid
SMILESCOC(=O)COc1ccc(C(=O)CN(C)C(=O)CCc2ccncc2)cc1OCC(=O)OC.O=C(O)CCc1ccncc1
InChIInChI=1S/C23H26N2O8.C8H9NO2/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;10-8(11)2-1-7-3-5-9-6-4-7/h5-6,8-12H,4,7,13-15H2,1-3H3;3-6H,1-2H2,(H,10,11)
InChIKeyXZXOMEZKMACLOW-UHFFFAOYSA-N
XLogP2.56
TPSA171.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate
CID 70111165
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
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
methyl 2-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]acetate
CID 60713044
2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
CID 67569255
3-[2-[methoxycarbonyl(methyl)amino]-4-pyridinyl]propanoic acid
CID 175528618
methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
CID 43431151
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
N-methyl-N-(3-phenoxypropyl)-3-pyridin-4-ylpropanamide
CID 60508904
3,4-dimethoxy-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 99274260

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;3-pyridin-4-ylpropanoic acid?
The IUPAC name of 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) is methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid?
The canonical SMILES for methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid is COC(=O)COc1ccc(C(=O)CN(C)C(=O)CCc2ccncc2)cc1OCC(=O)OC.O=C(O)CCc1ccncc1.
What is the InChIKey of methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid?
The InChIKey is XZXOMEZKMACLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8.C8H9NO2/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;10-8(11)2-1-7-3-5-9-6-4-7/h5-6,8-12H,4,7,13-15H2,1-3H3;3-6H,1-2H2,(H,10,11).
What are the key properties of methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid?
methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-[2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetyl]phenoxy]acetate;3-pyridin-4-ylpropanoic acid has a molecular weight of 609.63 g/mol, XLogP of 2.56, 15 rotatable bonds, 1 hydrogen bond donors, and 11 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;3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 70111164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).