sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride

C21H23N4NaO6 — CID 175005731

About sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride

sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride (PubChem CID 175005731) has the molecular formula C21H23N4NaO6 and a molecular weight of 450.43 g/mol. Its IUPAC name is sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
• PubChem CID: 175005731
• Molecular Formula: C21H23N4NaO6
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.15
• IUPAC Name: sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
• SMILES: Cc1noc(C)c1-c1cccc(C(CC(=O)O)NC(=O)NC2C(=O)C=CN(C)C2=O)c1.[H-].[Na+]
• InChI: InChI=1S/C21H22N4O6.Na.H/c1-11-18(12(2)31-24-11)14-6-4-5-13(9-14)15(10-17(27)28)22-21(30)23-19-16(26)7-8-25(3)20(19)29;;/h4-9,15,19H,10H2,1-3H3,(H,27,28)(H2,22,23,30);;/q;+1;-1
• InChIKey: FMDZNZFSFFBFFF-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?

The IUPAC name of 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) is sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride.

What is the SMILES notation for sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?

The canonical SMILES for sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride is Cc1noc(C)c1-c1cccc(C(CC(=O)O)NC(=O)NC2C(=O)C=CN(C)C2=O)c1.[H-].[Na+].

What is the InChIKey of sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?

The InChIKey is FMDZNZFSFFBFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6.Na.H/c1-11-18(12(2)31-24-11)14-6-4-5-13(9-14)15(10-17(27)28)22-21(30)23-19-16(26)7-8-25(3)20(19)29;;/h4-9,15,19H,10H2,1-3H3,(H,27,28)(H2,22,23,30);;/q;+1;-1.

What are the key properties of sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?

sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride has a molecular weight of 450.43 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride is sourced from PubChem (CID 175005731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).