3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid

C20H28N2O4 — CID 124682062

IUPAC3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C20H28N2O4/c1-14-6-8-16(9-7-14)18(21-15(2)23)13-19(24)22-12-4-3-5-17(22)10-11-20(25)26/h6-9,17-18H,3-5,10-13H2,1-2H3,(H,21,23)(H,25,26)/t17-,18+/m1/s1
InChIKeyOLKCOEHOGZWTKF-MSOLQXFVSA-N
MW360.45 g/mol
LogP2.81
Rot. Bonds7

About 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid

3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid (PubChem CID 124682062) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid
PubChem CID124682062
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C20H28N2O4/c1-14-6-8-16(9-7-14)18(21-15(2)23)13-19(24)22-12-4-3-5-17(22)10-11-20(25)26/h6-9,17-18H,3-5,10-13H2,1-2H3,(H,21,23)(H,25,26)/t17-,18+/m1/s1
InChIKeyOLKCOEHOGZWTKF-MSOLQXFVSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(2R)-1-[(3R)-3-acetamido-3-phenylpropanoyl]piperidin-2-yl]propanoic acid
CID 124682286
N-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 110887099
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119632606
N-[3-(2-benzylpyrrolidin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]acetamide
CID 51338064
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
N-[1-(4-chlorophenyl)-3-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 49048926
N-[3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24513313
3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
CID 91842017
N-[3-[2-(1-aminoethyl)piperidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride
CID 119436675

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid (CID 124682062) is 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid is CC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid?
The InChIKey is OLKCOEHOGZWTKF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-6-8-16(9-7-14)18(21-15(2)23)13-19(24)22-12-4-3-5-17(22)10-11-20(25)26/h6-9,17-18H,3-5,10-13H2,1-2H3,(H,21,23)(H,25,26)/t17-,18+/m1/s1.
What are the key properties of 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid?
3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124682062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).