(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid

C17H26FN3O3 — CID 169085177

IUPAC(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid
SMILESCc1nc(=O)n([C@@H](CC(C)C)C(=O)O)cc1CCN1CC(C)(F)C1
InChIInChI=1S/C17H26FN3O3/c1-11(2)7-14(15(22)23)21-8-13(12(3)19-16(21)24)5-6-20-9-17(4,18)10-20/h8,11,14H,5-7,9-10H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyMIOVAJSNGGMEAQ-AWEZNQCLSA-N
MW339.41 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid

(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid (PubChem CID 169085177) has the molecular formula C17H26FN3O3 and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid
PubChem CID169085177
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Name(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid
SMILESCc1nc(=O)n([C@@H](CC(C)C)C(=O)O)cc1CCN1CC(C)(F)C1
InChIInChI=1S/C17H26FN3O3/c1-11(2)7-14(15(22)23)21-8-13(12(3)19-16(21)24)5-6-20-9-17(4,18)10-20/h8,11,14H,5-7,9-10H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyMIOVAJSNGGMEAQ-AWEZNQCLSA-N
XLogP1.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoic acid
CID 175440322
ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085199
(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid
CID 175440567
ethane;4-methyl-2-[4-methyl-2-oxo-5-(2-pyrrolidin-1-ylethyl)-1-pyridinyl]pentanoic acid
CID 156728432
ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085274
lithium;2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate;hydroxide
CID 159653011
2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781100
2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane
CID 165015021
1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one
CID 175440602
2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 159489843
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 79884478
(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 168984601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid (CID 169085177) is (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid is Cc1nc(=O)n([C@@H](CC(C)C)C(=O)O)cc1CCN1CC(C)(F)C1.
What is the InChIKey of (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid?
The InChIKey is MIOVAJSNGGMEAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-11(2)7-14(15(22)23)21-8-13(12(3)19-16(21)24)5-6-20-9-17(4,18)10-20/h8,11,14H,5-7,9-10H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid?
(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 169085177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).