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

C25H24N3NaO6 — CID 175562864

IUPACsodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCC(=O)c1cccc(-c2cccc(C(CC(=O)[O-])NC(=O)NC3C(=O)C(C)=CN(C)C3=O)c2)c1.[Na+]
InChIInChI=1S/C25H25N3O6.Na/c1-14-13-28(3)24(33)22(23(14)32)27-25(34)26-20(12-21(30)31)19-9-5-8-18(11-19)17-7-4-6-16(10-17)15(2)29;/h4-11,13,20,22H,12H2,1-3H3,(H,30,31)(H2,26,27,34);/q;+1/p-1
InChIKeyZOQMZRROHHYBMB-UHFFFAOYSA-M
MW485.47 g/mol
LogP-1.65
Rot. Bonds7

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

sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 175562864) has the molecular formula C25H24N3NaO6 and a molecular weight of 485.47 g/mol. Its IUPAC name is sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namesodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
PubChem CID175562864
Molecular FormulaC25H24N3NaO6
Molecular Weight485.47 g/mol
Exact Mass485.16
IUPAC Namesodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCC(=O)c1cccc(-c2cccc(C(CC(=O)[O-])NC(=O)NC3C(=O)C(C)=CN(C)C3=O)c2)c1.[Na+]
InChIInChI=1S/C25H25N3O6.Na/c1-14-13-28(3)24(33)22(23(14)32)27-25(34)26-20(12-21(30)31)19-9-5-8-18(11-19)17-7-4-6-16(10-17)15(2)29;/h4-11,13,20,22H,12H2,1-3H3,(H,30,31)(H2,26,27,34);/q;+1/p-1
InChIKeyZOQMZRROHHYBMB-UHFFFAOYSA-M
XLogP-1.65
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175004687
sodium (3S)-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-5-phenylphenyl)propanoate
CID 175930028
(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562787
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid
CID 175004626
sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175930016
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
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
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?
The IUPAC name of sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate (CID 175562864) is sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate.
What is the SMILES notation for sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?
The canonical SMILES for sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate is CC(=O)c1cccc(-c2cccc(C(CC(=O)[O-])NC(=O)NC3C(=O)C(C)=CN(C)C3=O)c2)c1.[Na+].
What is the InChIKey of sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?
The InChIKey is ZOQMZRROHHYBMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O6.Na/c1-14-13-28(3)24(33)22(23(14)32)27-25(34)26-20(12-21(30)31)19-9-5-8-18(11-19)17-7-4-6-16(10-17)15(2)29;/h4-11,13,20,22H,12H2,1-3H3,(H,30,31)(H2,26,27,34);/q;+1/p-1.
What are the key properties of sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?
sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 485.47 g/mol, XLogP of -1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 175562864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).