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

C24H20F3N3Na2O6 — CID 140935778

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

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 140935778) has the molecular formula C24H20F3N3Na2O6 and a molecular weight of 549.41 g/mol. Its IUPAC name is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate
• PubChem CID: 140935778
• Molecular Formula: C24H20F3N3Na2O6
• Molecular Weight: 549.41 g/mol
• Exact Mass: 549.11
• IUPAC Name: disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate
• SMILES: Cc1ccccc1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)ccc1OC(F)(F)F.[Na+].[Na+]
• InChI: InChI=1S/C24H22F3N3O6.2Na/c1-13-5-3-4-6-15(13)16-11-14(7-8-19(16)36-24(25,26)27)17(12-20(32)33)28-23(35)29-21-18(31)9-10-30(2)22(21)34;;/h3-11,17,31H,12H2,1-2H3,(H,32,33)(H2,28,29,35);;/q;2*+1/p-2/t17-;;/m0../s1
• InChIKey: OLMOUMLQYZNDBX-RMRYJAPISA-L
• XLogP: -3.66
• TPSA: 135.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.41
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate (CID 140935778) is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate.

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

The canonical SMILES for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate is Cc1ccccc1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)ccc1OC(F)(F)F.[Na+].[Na+].

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

The InChIKey is OLMOUMLQYZNDBX-RMRYJAPISA-L. The full InChI is InChI=1S/C24H22F3N3O6.2Na/c1-13-5-3-4-6-15(13)16-11-14(7-8-19(16)36-24(25,26)27)17(12-20(32)33)28-23(35)29-21-18(31)9-10-30(2)22(21)34;;/h3-11,17,31H,12H2,1-2H3,(H,32,33)(H2,28,29,35);;/q;2*+1/p-2/t17-;;/m0../s1.

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

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 549.41 g/mol, XLogP of -3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 140935778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).