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

C24H25N3O6 — CID 175002062

IUPAC3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(-c2cccc(C(CC(=O)O)NC(=O)NC3C(=O)C=C(C)N(C)C3=O)c2)c1
InChIInChI=1S/C24H25N3O6/c1-14-10-20(28)22(23(31)27(14)2)26-24(32)25-19(13-21(29)30)17-8-4-6-15(11-17)16-7-5-9-18(12-16)33-3/h4-12,19,22H,13H2,1-3H3,(H,29,30)(H2,25,26,32)
InChIKeyNHQLGODVKJZRJI-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.49
Rot. Bonds7

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

3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid (PubChem CID 175002062) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
PubChem CID175002062
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(-c2cccc(C(CC(=O)O)NC(=O)NC3C(=O)C=C(C)N(C)C3=O)c2)c1
InChIInChI=1S/C24H25N3O6/c1-14-10-20(28)22(23(31)27(14)2)26-24(32)25-19(13-21(29)30)17-8-4-6-15(11-17)16-7-5-9-18(12-16)33-3/h4-12,19,22H,13H2,1-3H3,(H,29,30)(H2,25,26,32)
InChIKeyNHQLGODVKJZRJI-UHFFFAOYSA-N
XLogP2.49
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid
CID 175002162
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride
CID 175562890
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 175002538
sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 175930013
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
CID 175002166
sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175930016

Frequently Asked Questions

What is the IUPAC name of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid (CID 175002062) is 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid is COc1cccc(-c2cccc(C(CC(=O)O)NC(=O)NC3C(=O)C=C(C)N(C)C3=O)c2)c1.
What is the InChIKey of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is NHQLGODVKJZRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-14-10-20(28)22(23(31)27(14)2)26-24(32)25-19(13-21(29)30)17-8-4-6-15(11-17)16-7-5-9-18(12-16)33-3/h4-12,19,22H,13H2,1-3H3,(H,29,30)(H2,25,26,32).
What are the key properties of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid?
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 451.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 175002062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).