2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid

C26H33NO6 — CID 170059119

IUPAC2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid
SMILESCOc1ccc(CC[C@@H](CC(=O)[C@@H]2CCCCN2)c2cccc(OCC(=O)O)c2)cc1OC
InChIInChI=1S/C26H33NO6/c1-31-24-12-10-18(14-25(24)32-2)9-11-20(16-23(28)22-8-3-4-13-27-22)19-6-5-7-21(15-19)33-17-26(29)30/h5-7,10,12,14-15,20,22,27H,3-4,8-9,11,13,16-17H2,1-2H3,(H,29,30)/t20-,22-/m0/s1
InChIKeyXRNYFXXFQVRXFW-UNMCSNQZSA-N
MW455.55 g/mol
LogP3.98
Rot. Bonds12

About 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid

2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid (PubChem CID 170059119) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid
PubChem CID170059119
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid
SMILESCOc1ccc(CC[C@@H](CC(=O)[C@@H]2CCCCN2)c2cccc(OCC(=O)O)c2)cc1OC
InChIInChI=1S/C26H33NO6/c1-31-24-12-10-18(14-25(24)32-2)9-11-20(16-23(28)22-8-3-4-13-27-22)19-6-5-7-21(15-19)33-17-26(29)30/h5-7,10,12,14-15,20,22,27H,3-4,8-9,11,13,16-17H2,1-2H3,(H,29,30)/t20-,22-/m0/s1
InChIKeyXRNYFXXFQVRXFW-UNMCSNQZSA-N
XLogP3.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
CID 58679729
2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 54199212
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 71612229
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802
2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 122217038
2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 54461794
2-[3-[1-[[1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 123391808
2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid
CID 69000981
2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 74984532
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 10818528
(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide
CID 88569462
2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 158011230

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid (CID 170059119) is 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid is COc1ccc(CC[C@@H](CC(=O)[C@@H]2CCCCN2)c2cccc(OCC(=O)O)c2)cc1OC.
What is the InChIKey of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid?
The InChIKey is XRNYFXXFQVRXFW-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H33NO6/c1-31-24-12-10-18(14-25(24)32-2)9-11-20(16-23(28)22-8-3-4-13-27-22)19-6-5-7-21(15-19)33-17-26(29)30/h5-7,10,12,14-15,20,22,27H,3-4,8-9,11,13,16-17H2,1-2H3,(H,29,30)/t20-,22-/m0/s1.
What are the key properties of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid?
2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid has a molecular weight of 455.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 170059119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).