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

C24H23N3Na2O5 — CID 140935894

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

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate (PubChem CID 140935894) has the molecular formula C24H23N3Na2O5 and a molecular weight of 479.44 g/mol. Its IUPAC name is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate
• PubChem CID: 140935894
• Molecular Formula: C24H23N3Na2O5
• Molecular Weight: 479.44 g/mol
• Exact Mass: 479.14
• IUPAC Name: disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate
• SMILES: Cc1cccc(Cc2cccc([C@H](CC(=O)[O-])NC(=O)Nc3c([O-])ccn(C)c3=O)c2)c1.[Na+].[Na+]
• InChI: InChI=1S/C24H25N3O5.2Na/c1-15-5-3-6-16(11-15)12-17-7-4-8-18(13-17)19(14-21(29)30)25-24(32)26-22-20(28)9-10-27(2)23(22)31;;/h3-11,13,19,28H,12,14H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;2*+1/p-2/t19-;;/m0../s1
• InChIKey: JHHFDHZJRLXFBM-TXEPZDRESA-L
• XLogP: -4.63
• TPSA: 126.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate (CID 140935894) is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate.

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

The canonical SMILES for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate is Cc1cccc(Cc2cccc([C@H](CC(=O)[O-])NC(=O)Nc3c([O-])ccn(C)c3=O)c2)c1.[Na+].[Na+].

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

The InChIKey is JHHFDHZJRLXFBM-TXEPZDRESA-L. The full InChI is InChI=1S/C24H25N3O5.2Na/c1-15-5-3-6-16(11-15)12-17-7-4-8-18(13-17)19(14-21(29)30)25-24(32)26-22-20(28)9-10-27(2)23(22)31;;/h3-11,13,19,28H,12,14H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;2*+1/p-2/t19-;;/m0../s1.

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

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(3-methylphenyl)methyl]phenyl]propanoate has a molecular weight of 479.44 g/mol, XLogP of -4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3-methylphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 140935894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).