3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C25H27N3O5 — CID 135366404

IUPAC3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)c1O
InChIInChI=1S/C25H27N3O5/c1-14-7-5-8-15(2)21(14)18-10-6-9-17(11-18)19(12-20(29)30)26-25(33)27-22-23(31)16(3)13-28(4)24(22)32/h5-11,13,19,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)
InChIKeyMVWHQVHMJPMWAG-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.02
Rot. Bonds6

About 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135366404) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135366404
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)c1O
InChIInChI=1S/C25H27N3O5/c1-14-7-5-8-15(2)21(14)18-10-6-9-17(11-18)19(12-20(29)30)26-25(33)27-22-23(31)16(3)13-28(4)24(22)32/h5-11,13,19,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)
InChIKeyMVWHQVHMJPMWAG-UHFFFAOYSA-N
XLogP4.02
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid with MolForge

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Related Compounds

ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935845
(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenyl)phenyl]propanoic acid
CID 135366360
(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365813
3-[3-(4-fluoro-3-methylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366264
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 135365840
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366498
3-[3-[(2-chlorophenyl)methyl]phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135367350
(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 135366426
(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366374
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methoxy-5-(2-methylphenyl)phenyl]propanoic acid
CID 175002180
ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 138506597
(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(2-methyl-3-phenylphenyl)propanoic acid
CID 135365889

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135366404) is 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)c1O.
What is the InChIKey of 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is MVWHQVHMJPMWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14-7-5-8-15(2)21(14)18-10-6-9-17(11-18)19(12-20(29)30)26-25(33)27-22-23(31)16(3)13-28(4)24(22)32/h5-11,13,19,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33).
What are the key properties of 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135366404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).