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

C24H26N3NaO5 — CID 175025988

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

sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid (PubChem CID 175025988) has the molecular formula C24H26N3NaO5 and a molecular weight of 459.48 g/mol. Its IUPAC name is sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
• PubChem CID: 175025988
• Molecular Formula: C24H26N3NaO5
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.18
• IUPAC Name: sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(Cc2ccc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)cc2)cc1.[H-].[Na+]
• InChI: InChI=1S/C24H25N3O5.Na.H/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);;/q;+1;-1/t19-,22?;;/m0../s1
• InChIKey: XHBLBOAPNVYEOZ-NCNDTFMYSA-N
• XLogP: -0.56
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid (CID 175025988) is sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid.

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

The canonical SMILES for sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid is Cc1ccc(Cc2ccc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)cc2)cc1.[H-].[Na+].

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

The InChIKey is XHBLBOAPNVYEOZ-NCNDTFMYSA-N. The full InChI is InChI=1S/C24H25N3O5.Na.H/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);;/q;+1;-1/t19-,22?;;/m0../s1.

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

sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 459.48 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 175025988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).