4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid

C23H29NO6 — CID 169437800

IUPAC4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(O)CN(C)C(=O)CCC(=O)O)c1
InChIInChI=1S/C23H29NO6/c1-24(22(26)12-13-23(27)28)15-19(25)16-30-21-9-4-3-7-18(21)11-10-17-6-5-8-20(14-17)29-2/h3-9,14,19,25H,10-13,15-16H2,1-2H3,(H,27,28)
InChIKeyXCSWSBINTUXZGQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.54
Rot. Bonds12

About 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid

4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid (PubChem CID 169437800) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
PubChem CID169437800
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(O)CN(C)C(=O)CCC(=O)O)c1
InChIInChI=1S/C23H29NO6/c1-24(22(26)12-13-23(27)28)15-19(25)16-30-21-9-4-3-7-18(21)11-10-17-6-5-8-20(14-17)29-2/h3-9,14,19,25H,10-13,15-16H2,1-2H3,(H,27,28)
InChIKeyXCSWSBINTUXZGQ-UHFFFAOYSA-N
XLogP2.54
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
CID 23314070
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159948148
[1-(dimethylamino)-3-hydroxypropan-2-yl] 4-oxopentanoate;1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;3-(dimethylamino)propane-1,2-diol;hydron;2-[2-(3-methoxyphenyl)ethyl]phenol;bis(oxolane-2,5-dione)
CID 161305080
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid (CID 169437800) is 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid is COc1cccc(CCc2ccccc2OCC(O)CN(C)C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is XCSWSBINTUXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-24(22(26)12-13-23(27)28)15-19(25)16-30-21-9-4-3-7-18(21)11-10-17-6-5-8-20(14-17)29-2/h3-9,14,19,25H,10-13,15-16H2,1-2H3,(H,27,28).
What are the key properties of 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid?
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 415.49 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 169437800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).