3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid

C23H22FN3O5 — CID 175002162

IUPAC3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid
SMILESCC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)c2F)C(=O)N1C
InChIInChI=1S/C23H22FN3O5/c1-13-11-18(28)21(22(31)27(13)2)26-23(32)25-17(12-19(29)30)16-10-6-9-15(20(16)24)14-7-4-3-5-8-14/h3-11,17,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32)
InChIKeyWHLNNQWYZJMSAV-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.62
Rot. Bonds6

About 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid

3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid (PubChem CID 175002162) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid
PubChem CID175002162
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid
SMILESCC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)c2F)C(=O)N1C
InChIInChI=1S/C23H22FN3O5/c1-13-11-18(28)21(22(31)27(13)2)26-23(32)25-17(12-19(29)30)16-10-6-9-15(20(16)24)14-7-4-3-5-8-14/h3-11,17,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32)
InChIKeyWHLNNQWYZJMSAV-UHFFFAOYSA-N
XLogP2.62
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid with MolForge

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Related Compounds

sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride
CID 175562890
sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 175930013
(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid
CID 175002589
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid
CID 175004678
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluorophenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929991
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
sodium (3S)-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-5-phenylphenyl)propanoate
CID 175930028
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
CID 175002166
(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-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid?
The IUPAC name of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid (CID 175002162) is 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid is CC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)c2F)C(=O)N1C.
What is the InChIKey of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid?
The InChIKey is WHLNNQWYZJMSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-13-11-18(28)21(22(31)27(13)2)26-23(32)25-17(12-19(29)30)16-10-6-9-15(20(16)24)14-7-4-3-5-8-14/h3-11,17,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32).
What are the key properties of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid?
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid has a molecular weight of 439.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid is sourced from PubChem (CID 175002162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).