3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid

C19H24F2N2O4 — CID 124682090

IUPAC3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1c(F)cccc1F
InChIInChI=1S/C19H24F2N2O4/c1-12(24)22-16(19-14(20)5-2-6-15(19)21)10-17(25)23-9-3-4-13(11-23)7-8-18(26)27/h2,5-6,13,16H,3-4,7-11H2,1H3,(H,22,24)(H,26,27)/t13-,16+/m1/s1
InChIKeyZTHXNQCHVPWCOL-CJNGLKHVSA-N
MW382.41 g/mol
LogP2.64
Rot. Bonds7

About 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124682090) has the molecular formula C19H24F2N2O4 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID124682090
Molecular FormulaC19H24F2N2O4
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1c(F)cccc1F
InChIInChI=1S/C19H24F2N2O4/c1-12(24)22-16(19-14(20)5-2-6-15(19)21)10-17(25)23-9-3-4-13(11-23)7-8-18(26)27/h2,5-6,13,16H,3-4,7-11H2,1H3,(H,22,24)(H,26,27)/t13-,16+/m1/s1
InChIKeyZTHXNQCHVPWCOL-CJNGLKHVSA-N
XLogP2.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124682319
N-[(1R)-1-(2,6-difluorophenyl)-3-[(2R)-2-ethylmorpholin-4-yl]-3-oxopropyl]acetamide
CID 95174002
3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid
CID 97338913
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
N-[1-(2,6-difluorophenyl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 146084589
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
CID 126454909
N-[2-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 25485498
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid (CID 124682090) is 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid is CC(=O)N[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1c(F)cccc1F.
What is the InChIKey of 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is ZTHXNQCHVPWCOL-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H24F2N2O4/c1-12(24)22-16(19-14(20)5-2-6-15(19)21)10-17(25)23-9-3-4-13(11-23)7-8-18(26)27/h2,5-6,13,16H,3-4,7-11H2,1H3,(H,22,24)(H,26,27)/t13-,16+/m1/s1.
What are the key properties of 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 382.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124682090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).