2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid

C25H32N2O4 — CID 58625212

IUPAC2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
SMILESC[C@H](NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-18(21-9-5-6-10-22(21)27-15-7-4-8-16-27)26-23(28)17-19-11-13-20(14-12-19)31-25(2,3)24(29)30/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyAQBPDLMVJGKCOP-SFHVURJKSA-N
MW424.54 g/mol
LogP4.34
Rot. Bonds8

About 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid (PubChem CID 58625212) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
PubChem CID58625212
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
SMILESC[C@H](NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-18(21-9-5-6-10-22(21)27-15-7-4-8-16-27)26-23(28)17-19-11-13-20(14-12-19)31-25(2,3)24(29)30/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyAQBPDLMVJGKCOP-SFHVURJKSA-N
XLogP4.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl chloride
CID 88722000
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
3-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10595062
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 143207387
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide
CID 58625265
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 143207299
2-(4-hydroxyphenyl)-N-[(1S)-1-(2-morpholin-4-ylphenyl)ethyl]acetamide
CID 97225853
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid (CID 58625212) is 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid is C[C@H](NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid?
The InChIKey is AQBPDLMVJGKCOP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18(21-9-5-6-10-22(21)27-15-7-4-8-16-27)26-23(28)17-19-11-13-20(14-12-19)31-25(2,3)24(29)30/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid has a molecular weight of 424.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 58625212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).