disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C23H19F2N3Na2O5 — CID 140935618

About disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate

disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935618) has the molecular formula C23H19F2N3Na2O5 and a molecular weight of 501.40 g/mol. Its IUPAC name is disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 140935618
• Molecular Formula: C23H19F2N3Na2O5
• Molecular Weight: 501.40 g/mol
• Exact Mass: 501.11
• IUPAC Name: disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• SMILES: Cc1ccc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)cc1-c1ccc(F)cc1F.[Na+].[Na+]
• InChI: InChI=1S/C23H21F2N3O5.2Na/c1-12-3-4-13(9-16(12)15-6-5-14(24)10-17(15)25)18(11-20(30)31)26-23(33)27-21-19(29)7-8-28(2)22(21)32;;/h3-10,18,29H,11H2,1-2H3,(H,30,31)(H2,26,27,33);;/q;2*+1/p-2/t18-;;/m0../s1
• InChIKey: WHFULWGGBLARDJ-NTEVMMBTSA-L
• XLogP: -4.28
• TPSA: 126.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The IUPAC name of disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935618) is disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

What is the SMILES notation for disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The canonical SMILES for disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate is Cc1ccc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)cc1-c1ccc(F)cc1F.[Na+].[Na+].

What is the InChIKey of disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The InChIKey is WHFULWGGBLARDJ-NTEVMMBTSA-L. The full InChI is InChI=1S/C23H21F2N3O5.2Na/c1-12-3-4-13(9-16(12)15-6-5-14(24)10-17(15)25)18(11-20(30)31)26-23(33)27-21-19(29)7-8-28(2)22(21)32;;/h3-10,18,29H,11H2,1-2H3,(H,30,31)(H2,26,27,33);;/q;2*+1/p-2/t18-;;/m0../s1.

What are the key properties of disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 501.40 g/mol, XLogP of -4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).