3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C23H21F2N3O5 — CID 175004687

IUPAC3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cc(F)ccc3F)c2)C1=O
InChIInChI=1S/C23H21F2N3O5/c1-12-11-28(2)22(32)20(21(12)31)27-23(33)26-18(10-19(29)30)14-5-3-4-13(8-14)16-9-15(24)6-7-17(16)25/h3-9,11,18,20H,10H2,1-2H3,(H,29,30)(H2,26,27,33)
InChIKeyCFYCUUFZPRSVDS-UHFFFAOYSA-N
MW457.43 g/mol
LogP2.76
Rot. Bonds6

About 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175004687) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175004687
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cc(F)ccc3F)c2)C1=O
InChIInChI=1S/C23H21F2N3O5/c1-12-11-28(2)22(32)20(21(12)31)27-23(33)26-18(10-19(29)30)14-5-3-4-13(8-14)16-9-15(24)6-7-17(16)25/h3-9,11,18,20H,10H2,1-2H3,(H,29,30)(H2,26,27,33)
InChIKeyCFYCUUFZPRSVDS-UHFFFAOYSA-N
XLogP2.76
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
CID 175002166
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 175002538
(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562787
sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175562864
(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
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366498
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid
CID 175004626
(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175492608
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175004687) is 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cc(F)ccc3F)c2)C1=O.
What is the InChIKey of 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is CFYCUUFZPRSVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-12-11-28(2)22(32)20(21(12)31)27-23(33)26-18(10-19(29)30)14-5-3-4-13(8-14)16-9-15(24)6-7-17(16)25/h3-9,11,18,20H,10H2,1-2H3,(H,29,30)(H2,26,27,33).
What are the key properties of 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 457.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175004687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).