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

C22H19N3Na2O6 — CID 140935874

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

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate (PubChem CID 140935874) has the molecular formula C22H19N3Na2O6 and a molecular weight of 467.39 g/mol. Its IUPAC name is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate
• PubChem CID: 140935874
• Molecular Formula: C22H19N3Na2O6
• Molecular Weight: 467.39 g/mol
• Exact Mass: 467.11
• IUPAC Name: disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate
• SMILES: Cn1ccc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cccc(Oc3ccccc3)c2)c1=O.[Na+].[Na+]
• InChI: InChI=1S/C22H21N3O6.2Na/c1-25-11-10-18(26)20(21(25)29)24-22(30)23-17(13-19(27)28)14-6-5-9-16(12-14)31-15-7-3-2-4-8-15;;/h2-12,17,26H,13H2,1H3,(H,27,28)(H2,23,24,30);;/q;2*+1/p-2/t17-;;/m0../s1
• InChIKey: DTAVXLIISHNPCG-RMRYJAPISA-L
• XLogP: -4.74
• TPSA: 135.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	-4.74
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-phenoxyphenyl)propanoate?

The IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate (CID 140935874) is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate.

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

The canonical SMILES for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate is Cn1ccc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cccc(Oc3ccccc3)c2)c1=O.[Na+].[Na+].

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

The InChIKey is DTAVXLIISHNPCG-RMRYJAPISA-L. The full InChI is InChI=1S/C22H21N3O6.2Na/c1-25-11-10-18(26)20(21(25)29)24-22(30)23-17(13-19(27)28)14-6-5-9-16(12-14)31-15-7-3-2-4-8-15;;/h2-12,17,26H,13H2,1H3,(H,27,28)(H2,23,24,30);;/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-phenoxyphenyl)propanoate?

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate has a molecular weight of 467.39 g/mol, XLogP of -4.74, 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-phenoxyphenyl)propanoate is sourced from PubChem (CID 140935874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).