4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid

C23H29NO6 — CID 131874760

IUPAC4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
SMILESCNCC(COc1ccccc1CCc1cccc(OC)c1)OC(=O)CCC(=O)O
InChIInChI=1S/C23H29NO6/c1-24-15-20(30-23(27)13-12-22(25)26)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(14-17)28-2/h3-9,14,20,24H,10-13,15-16H2,1-2H3,(H,25,26)
InChIKeyPWFWNIUOZDMDPQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.86
Rot. Bonds13

About 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 131874760) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID131874760
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
SMILESCNCC(COc1ccccc1CCc1cccc(OC)c1)OC(=O)CCC(=O)O
InChIInChI=1S/C23H29NO6/c1-24-15-20(30-23(27)13-12-22(25)26)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(14-17)28-2/h3-9,14,20,24H,10-13,15-16H2,1-2H3,(H,25,26)
InChIKeyPWFWNIUOZDMDPQ-UHFFFAOYSA-N
XLogP2.86
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159948148
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
CID 138717402
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 138717287
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate
CID 153457180
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
CID 23314070
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
(2R)-2-(chloromethyl)oxirane;(2S)-2-(chloromethyl)oxirane;(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;2-[2-(3-methoxyphenyl)ethyl]phenol;bis((2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]oxirane);bis(N-methylmethanamine);bis(oxolane-2,5-dione)
CID 159161719
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid (CID 131874760) is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid is CNCC(COc1ccccc1CCc1cccc(OC)c1)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is PWFWNIUOZDMDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-24-15-20(30-23(27)13-12-22(25)26)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(14-17)28-2/h3-9,14,20,24H,10-13,15-16H2,1-2H3,(H,25,26).
What are the key properties of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 415.49 g/mol, XLogP of 2.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 131874760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).