disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate

C23H21N3Na2O6 — CID 140935966

IUPACdisodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate
SMILESCc1cn(C)c(=O)c(NC(=O)NC(CC(=O)[O-])c2cccc(Oc3ccccc3)c2)c1[O-].[Na+].[Na+]
InChIInChI=1S/C23H23N3O6.2Na/c1-14-13-26(2)22(30)20(21(14)29)25-23(31)24-18(12-19(27)28)15-7-6-10-17(11-15)32-16-8-4-3-5-9-16;;/h3-11,13,18,29H,12H2,1-2H3,(H,27,28)(H2,24,25,31);;/q;2*+1/p-2
InChIKeyHISINILYHKGAEB-UHFFFAOYSA-L
MW481.42 g/mol
LogP-4.43
Rot. Bonds7

About disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate

disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate (PubChem CID 140935966) has the molecular formula C23H21N3Na2O6 and a molecular weight of 481.42 g/mol. Its IUPAC name is disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Namedisodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate
PubChem CID140935966
Molecular FormulaC23H21N3Na2O6
Molecular Weight481.42 g/mol
Exact Mass481.12
IUPAC Namedisodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate
SMILESCc1cn(C)c(=O)c(NC(=O)NC(CC(=O)[O-])c2cccc(Oc3ccccc3)c2)c1[O-].[Na+].[Na+]
InChIInChI=1S/C23H23N3O6.2Na/c1-14-13-26(2)22(30)20(21(14)29)25-23(31)24-18(12-19(27)28)15-7-6-10-17(11-15)32-16-8-4-3-5-9-16;;/h3-11,13,18,29H,12H2,1-2H3,(H,27,28)(H2,24,25,31);;/q;2*+1/p-2
InChIKeyHISINILYHKGAEB-UHFFFAOYSA-L
XLogP-4.43
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 5-4.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate
CID 140935874
disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate
CID 140935967
(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenyl)phenyl]propanoic acid
CID 135366360
(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365813
disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate
CID 140935894
ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 138506597
3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366404
disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate
CID 140935778
3-[3-(4-fluoro-3-methylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366264
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate
CID 138506613
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 135365840
(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366374

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate (CID 140935966) is disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate is Cc1cn(C)c(=O)c(NC(=O)NC(CC(=O)[O-])c2cccc(Oc3ccccc3)c2)c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate?
The InChIKey is HISINILYHKGAEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23N3O6.2Na/c1-14-13-26(2)22(30)20(21(14)29)25-23(31)24-18(12-19(27)28)15-7-6-10-17(11-15)32-16-8-4-3-5-9-16;;/h3-11,13,18,29H,12H2,1-2H3,(H,27,28)(H2,24,25,31);;/q;2*+1/p-2.
What are the key properties of disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate?
disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate has a molecular weight of 481.42 g/mol, XLogP of -4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 140935966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).