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

C24H30N2O6S — CID 138717402

IUPAC4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN2CNSC2)OC(=O)CCC(=O)O)c1
InChIInChI=1S/C24H30N2O6S/c1-30-20-7-4-5-18(13-20)9-10-19-6-2-3-8-22(19)31-15-21(14-26-16-25-33-17-26)32-24(29)12-11-23(27)28/h2-8,13,21,25H,9-12,14-17H2,1H3,(H,27,28)
InChIKeyZBOSIVFZHSHZGQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.10
Rot. Bonds13

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

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 138717402) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID138717402
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN2CNSC2)OC(=O)CCC(=O)O)c1
InChIInChI=1S/C24H30N2O6S/c1-30-20-7-4-5-18(13-20)9-10-19-6-2-3-8-22(19)31-15-21(14-26-16-25-33-17-26)32-24(29)12-11-23(27)28/h2-8,13,21,25H,9-12,14-17H2,1H3,(H,27,28)
InChIKeyZBOSIVFZHSHZGQ-UHFFFAOYSA-N
XLogP3.10
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 138717287
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
CID 23314070
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
CID 3070728
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
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid (CID 138717402) is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid is COc1cccc(CCc2ccccc2OCC(CN2CNSC2)OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is ZBOSIVFZHSHZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-30-20-7-4-5-18(13-20)9-10-19-6-2-3-8-22(19)31-15-21(14-26-16-25-33-17-26)32-24(29)12-11-23(27)28/h2-8,13,21,25H,9-12,14-17H2,1H3,(H,27,28).
What are the key properties of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 474.58 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 138717402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).