3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid

C24H25N3O5 — CID 175025991

IUPAC3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
SMILESCc1ccc(Cc2ccc(C(CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)cc2)cc1
InChIInChI=1S/C24H25N3O5/c1-15-3-5-16(6-4-15)13-17-7-9-18(10-8-17)19(14-21(29)30)25-24(32)26-22-20(28)11-12-27(2)23(22)31/h3-12,19,22H,13-14H2,1-2H3,(H,29,30)(H2,25,26,32)
InChIKeyXYTLJKILGUAQAQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.32
Rot. Bonds7

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

3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid (PubChem CID 175025991) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
PubChem CID175025991
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
SMILESCc1ccc(Cc2ccc(C(CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)cc2)cc1
InChIInChI=1S/C24H25N3O5/c1-15-3-5-16(6-4-15)13-17-7-9-18(10-8-17)19(14-21(29)30)25-24(32)26-22-20(28)11-12-27(2)23(22)31/h3-12,19,22H,13-14H2,1-2H3,(H,29,30)(H2,25,26,32)
InChIKeyXYTLJKILGUAQAQ-UHFFFAOYSA-N
XLogP2.32
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid with MolForge

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Related Compounds

sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025988
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
(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
(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175005731
(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
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid (CID 175025991) is 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid is Cc1ccc(Cc2ccc(C(CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)cc2)cc1.
What is the InChIKey of 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid?
The InChIKey is XYTLJKILGUAQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-15-3-5-16(6-4-15)13-17-7-9-18(10-8-17)19(14-21(29)30)25-24(32)26-22-20(28)11-12-27(2)23(22)31/h3-12,19,22H,13-14H2,1-2H3,(H,29,30)(H2,25,26,32).
What are the key properties of 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid?
3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 175025991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).