3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid

C24H25N3O4 — CID 163260414

IUPAC3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
SMILESCc1ccn(CC(=O)NC(CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)c(=O)c1
InChIInChI=1S/C24H25N3O4/c1-15-7-8-27(22(29)9-15)14-21(28)26-20(11-23(30)31)18-10-19(13-25-12-18)24-16(2)5-4-6-17(24)3/h4-10,12-13,20H,11,14H2,1-3H3,(H,26,28)(H,30,31)
InChIKeyQSATVFAJBLKPBH-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.17
Rot. Bonds7

About 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid

3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid (PubChem CID 163260414) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
PubChem CID163260414
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
SMILESCc1ccn(CC(=O)NC(CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)c(=O)c1
InChIInChI=1S/C24H25N3O4/c1-15-7-8-27(22(29)9-15)14-21(28)26-20(11-23(30)31)18-10-19(13-25-12-18)24-16(2)5-4-6-17(24)3/h4-10,12-13,20H,11,14H2,1-3H3,(H,26,28)(H,30,31)
InChIKeyQSATVFAJBLKPBH-UHFFFAOYSA-N
XLogP3.17
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid
CID 146186699
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid
CID 156728846
(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid
CID 139579971
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 156728764
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane
CID 156728763
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146186675
3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139579829
(2S)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 159826304
methyl (3S)-3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate;methyl (3S)-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 159749795
(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146182819

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid (CID 163260414) is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid is Cc1ccn(CC(=O)NC(CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)c(=O)c1.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
The InChIKey is QSATVFAJBLKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-7-8-27(22(29)9-15)14-21(28)26-20(11-23(30)31)18-10-19(13-25-12-18)24-16(2)5-4-6-17(24)3/h4-10,12-13,20H,11,14H2,1-3H3,(H,26,28)(H,30,31).
What are the key properties of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 163260414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).