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

C24H20F3N3Na2O7 — CID 140935451

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

disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935451) has the molecular formula C24H20F3N3Na2O7 and a molecular weight of 565.41 g/mol. Its IUPAC name is disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 140935451
• Molecular Formula: C24H20F3N3Na2O7
• Molecular Weight: 565.41 g/mol
• Exact Mass: 565.10
• IUPAC Name: disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• SMILES: COc1cccc(-c2cc([C@H](CC(=O)[O-])NC(=O)Nc3c([O-])ccn(C)c3=O)ccc2OC(F)(F)F)c1.[Na+].[Na+]
• InChI: InChI=1S/C24H22F3N3O7.2Na/c1-30-9-8-18(31)21(22(30)34)29-23(35)28-17(12-20(32)33)14-6-7-19(37-24(25,26)27)16(11-14)13-4-3-5-15(10-13)36-2;;/h3-11,17,31H,12H2,1-2H3,(H,32,33)(H2,28,29,35);;/q;2*+1/p-2/t17-;;/m0../s1
• InChIKey: RQINJZGDUUOZPQ-RMRYJAPISA-L
• XLogP: -3.96
• TPSA: 144.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935451) is disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

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

The canonical SMILES for disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate is COc1cccc(-c2cc([C@H](CC(=O)[O-])NC(=O)Nc3c([O-])ccn(C)c3=O)ccc2OC(F)(F)F)c1.[Na+].[Na+].

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

The InChIKey is RQINJZGDUUOZPQ-RMRYJAPISA-L. The full InChI is InChI=1S/C24H22F3N3O7.2Na/c1-30-9-8-18(31)21(22(30)34)29-23(35)28-17(12-20(32)33)14-6-7-19(37-24(25,26)27)16(11-14)13-4-3-5-15(10-13)36-2;;/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-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 565.41 g/mol, XLogP of -3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).