disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate

C25H24FN3Na2O5 — CID 140935370

About disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate

disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate (PubChem CID 140935370) has the molecular formula C25H24FN3Na2O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate
• PubChem CID: 140935370
• Molecular Formula: C25H24FN3Na2O5
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.15
• IUPAC Name: disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate
• SMILES: Cc1cccc(C)c1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])cc(C)n(C)c2=O)ccc1F.[Na+].[Na+]
• InChI: InChI=1S/C25H26FN3O5.2Na/c1-13-6-5-7-14(2)22(13)17-11-16(8-9-18(17)26)19(12-21(31)32)27-25(34)28-23-20(30)10-15(3)29(4)24(23)33;;/h5-11,19,30H,12H2,1-4H3,(H,31,32)(H2,27,28,34);;/q;2*+1/p-2/t19-;;/m0../s1
• InChIKey: YZQGJJLEMDMJDV-TXEPZDRESA-L
• XLogP: -3.80
• TPSA: 126.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate?

The IUPAC name of disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate (CID 140935370) is disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate.

What is the SMILES notation for disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate?

The canonical SMILES for disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate is Cc1cccc(C)c1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])cc(C)n(C)c2=O)ccc1F.[Na+].[Na+].

What is the InChIKey of disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate?

The InChIKey is YZQGJJLEMDMJDV-TXEPZDRESA-L. The full InChI is InChI=1S/C25H26FN3O5.2Na/c1-13-6-5-7-14(2)22(13)17-11-16(8-9-18(17)26)19(12-21(31)32)27-25(34)28-23-20(30)10-15(3)29(4)24(23)33;;/h5-11,19,30H,12H2,1-4H3,(H,31,32)(H2,27,28,34);;/q;2*+1/p-2/t19-;;/m0../s1.

What are the key properties of disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate?

disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate has a molecular weight of 511.46 g/mol, XLogP of -3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate is sourced from PubChem (CID 140935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).