3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid

C28H25N3O4 — CID 23647520

IUPAC3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-9,11-16,18H,10,17H2,1H3,(H,32,33)(H2,29,30,35)
InChIKeyZBSUYSJJZKOMOS-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.47
Rot. Bonds7

About 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid

3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid (PubChem CID 23647520) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid
PubChem CID23647520
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-9,11-16,18H,10,17H2,1H3,(H,32,33)(H2,29,30,35)
InChIKeyZBSUYSJJZKOMOS-UHFFFAOYSA-N
XLogP5.47
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-((4-(dimethylamino)phenyl)methylene)bis(2-phenylacetamide)
CID 4296438
(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10458468
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647670
(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
(3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647675
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl]-2H-pyridin-1-ylmethyl}phenyl)-propionic acid
CID 9848051
4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}benzoic acid
CID 9981351
3-(3-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 9982665
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10255237
(2S)-Cyclohexyl({[4-fluoro-2-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)phenyl]carbonyl}amino)ethanoic acid
CID 25218530
(3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647507

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid (CID 23647520) is 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1.
What is the InChIKey of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid?
The InChIKey is ZBSUYSJJZKOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-9,11-16,18H,10,17H2,1H3,(H,32,33)(H2,29,30,35).
What are the key properties of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid?
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid has a molecular weight of 467.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 23647520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).