3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid

C24H34N2O8 — CID 167469905

IUPAC3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(Cc1cc(CCCOCCOCCOCCC(=O)O)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C24H34N2O8/c1-26(21-6-7-22(28)25-24(21)31)16-20-15-18(4-5-19(20)17-27)3-2-9-32-11-13-34-14-12-33-10-8-23(29)30/h4-5,15,17,21H,2-3,6-14,16H2,1H3,(H,29,30)(H,25,28,31)
InChIKeyVPOKDPOYUQRGPV-UHFFFAOYSA-N
MW478.54 g/mol
LogP1.19
Rot. Bonds17

About 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 167469905) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
PubChem CID167469905
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Name3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(Cc1cc(CCCOCCOCCOCCC(=O)O)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C24H34N2O8/c1-26(21-6-7-22(28)25-24(21)31)16-20-15-18(4-5-19(20)17-27)3-2-9-32-11-13-34-14-12-33-10-8-23(29)30/h4-5,15,17,21H,2-3,6-14,16H2,1H3,(H,29,30)(H,25,28,31)
InChIKeyVPOKDPOYUQRGPV-UHFFFAOYSA-N
XLogP1.19
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea
CID 166148371
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde
CID 142365328
N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
CID 167288448
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172590476
4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166921276
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde
CID 156709745
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]piperidine-2,6-dione
CID 130431885
2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide
CID 145381944
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(6-hydroxyhexyl)phenyl]-N-methylformamide;ethane
CID 156860973

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid (CID 167469905) is 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid is CN(Cc1cc(CCCOCCOCCOCCC(=O)O)ccc1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is VPOKDPOYUQRGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O8/c1-26(21-6-7-22(28)25-24(21)31)16-20-15-18(4-5-19(20)17-27)3-2-9-32-11-13-34-14-12-33-10-8-23(29)30/h4-5,15,17,21H,2-3,6-14,16H2,1H3,(H,29,30)(H,25,28,31).
What are the key properties of 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 478.54 g/mol, XLogP of 1.19, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167469905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).