sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate

C25H24N3NaO6 — CID 175562782

IUPACsodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
SMILESCC(=O)c1ccc(-c2cccc(N(C(=O)NCCC(=O)[O-])C3C(=O)C(C)=CN(C)C3=O)c2)cc1.[Na+]
InChIInChI=1S/C25H25N3O6.Na/c1-15-14-27(3)24(33)22(23(15)32)28(25(34)26-12-11-21(30)31)20-6-4-5-19(13-20)18-9-7-17(8-10-18)16(2)29;/h4-10,13-14,22H,11-12H2,1-3H3,(H,26,34)(H,30,31);/q;+1/p-1
InChIKeyAFAJYANHJMHPGY-UHFFFAOYSA-M
MW485.47 g/mol
LogP-1.47
Rot. Bonds7

About sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate

sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate (PubChem CID 175562782) has the molecular formula C25H24N3NaO6 and a molecular weight of 485.47 g/mol. Its IUPAC name is sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
PubChem CID175562782
Molecular FormulaC25H24N3NaO6
Molecular Weight485.47 g/mol
Exact Mass485.16
IUPAC Namesodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
SMILESCC(=O)c1ccc(-c2cccc(N(C(=O)NCCC(=O)[O-])C3C(=O)C(C)=CN(C)C3=O)c2)cc1.[Na+]
InChIInChI=1S/C25H25N3O6.Na/c1-15-14-27(3)24(33)22(23(15)32)28(25(34)26-12-11-21(30)31)20-6-4-5-19(13-20)18-9-7-17(8-10-18)16(2)29;/h4-10,13-14,22H,11-12H2,1-3H3,(H,26,34)(H,30,31);/q;+1/p-1
InChIKeyAFAJYANHJMHPGY-UHFFFAOYSA-M
XLogP-1.47
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 175004667
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175562864
2-[3-(4-acetylphenyl)phenyl]acetate
CID 22930376
3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002153
3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
3-[[[3-(4-fluorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175002379
3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005351
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175004688
3-(4-acetylphenyl)-N-hydroxybenzeneamine oxide
CID 163179435

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
The IUPAC name of sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate (CID 175562782) is sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate is CC(=O)c1ccc(-c2cccc(N(C(=O)NCCC(=O)[O-])C3C(=O)C(C)=CN(C)C3=O)c2)cc1.[Na+].
What is the InChIKey of sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
The InChIKey is AFAJYANHJMHPGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O6.Na/c1-15-14-27(3)24(33)22(23(15)32)28(25(34)26-12-11-21(30)31)20-6-4-5-19(13-20)18-9-7-17(8-10-18)16(2)29;/h4-10,13-14,22H,11-12H2,1-3H3,(H,26,34)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate has a molecular weight of 485.47 g/mol, XLogP of -1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 175562782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).