3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid

C29H38N2O6 — CID 58625223

IUPAC3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
SMILESCCCCC(NC(=O)Cc1ccc(OC(C(=O)O)C(=O)OCC)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C29H38N2O6/c1-3-5-12-24(23-11-7-8-13-25(23)31-18-9-6-10-19-31)30-26(32)20-21-14-16-22(17-15-21)37-27(28(33)34)29(35)36-4-2/h7-8,11,13-17,24,27H,3-6,9-10,12,18-20H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyMUHKVPCFBUUXJV-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.66
Rot. Bonds13

About 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid

3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid (PubChem CID 58625223) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
PubChem CID58625223
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
SMILESCCCCC(NC(=O)Cc1ccc(OC(C(=O)O)C(=O)OCC)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C29H38N2O6/c1-3-5-12-24(23-11-7-8-13-25(23)31-18-9-6-10-19-31)30-26(32)20-21-14-16-22(17-15-21)37-27(28(33)34)29(35)36-4-2/h7-8,11,13-17,24,27H,3-6,9-10,12,18-20H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyMUHKVPCFBUUXJV-UHFFFAOYSA-N
XLogP4.66
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 44344585
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CID 44344272
hnpsPLA2-IIa Inhibitor, 2e
CID 57339608
Ethyl 2-[4-(6-methyl-5-{[(2-methylphenyl)amino]carbonyl}-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]propanoate
CID 2962610
N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid
CID 12541334
rac-2-(4-Phenylaminomethyl-phenoxy)-3-phenyl-propanoic Acid
CID 44481228
2-[4-(2-Anilino-2-oxoethyl)phenoxy]-2-methylpropanoic acid
CID 9818264
2-[4-[2-(3,5-Dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid
CID 10547079
4-[4-[2-(3,5-Dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
2-[4-[2-(3,5-Dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid
CID 10666918
2-[4-[2-(3,5-Dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid
CID 10760672
(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 10863376

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid (CID 58625223) is 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid is CCCCC(NC(=O)Cc1ccc(OC(C(=O)O)C(=O)OCC)cc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid?
The InChIKey is MUHKVPCFBUUXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-3-5-12-24(23-11-7-8-13-25(23)31-18-9-6-10-19-31)30-26(32)20-21-14-16-22(17-15-21)37-27(28(33)34)29(35)36-4-2/h7-8,11,13-17,24,27H,3-6,9-10,12,18-20H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid?
3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid has a molecular weight of 510.63 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 58625223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).