3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C23H23N3O6 — CID 175002334

IUPAC3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1cc(-c2ccccc2)cc(C(CC(=O)O)NC(=O)NC2C(=O)C=CN(C)C2=O)c1
InChIInChI=1S/C23H23N3O6/c1-26-9-8-19(27)21(22(26)30)25-23(31)24-18(13-20(28)29)16-10-15(11-17(12-16)32-2)14-6-4-3-5-7-14/h3-12,18,21H,13H2,1-2H3,(H,28,29)(H2,24,25,31)
InChIKeyDWPKEQDTZACPAM-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.10
Rot. Bonds7

About 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175002334) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175002334
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1cc(-c2ccccc2)cc(C(CC(=O)O)NC(=O)NC2C(=O)C=CN(C)C2=O)c1
InChIInChI=1S/C23H23N3O6/c1-26-9-8-19(27)21(22(26)30)25-23(31)24-18(13-20(28)29)16-10-15(11-17(12-16)32-2)14-6-4-3-5-7-14/h3-12,18,21H,13H2,1-2H3,(H,28,29)(H2,24,25,31)
InChIKeyDWPKEQDTZACPAM-UHFFFAOYSA-N
XLogP2.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.10
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

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
sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175930016
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175492608
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062
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
3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025991
sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025988

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175002334) is 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is COc1cc(-c2ccccc2)cc(C(CC(=O)O)NC(=O)NC2C(=O)C=CN(C)C2=O)c1.
What is the InChIKey of 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is DWPKEQDTZACPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-26-9-8-19(27)21(22(26)30)25-23(31)24-18(13-20(28)29)16-10-15(11-17(12-16)32-2)14-6-4-3-5-7-14/h3-12,18,21H,13H2,1-2H3,(H,28,29)(H2,24,25,31).
What are the key properties of 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 437.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175002334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).