3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid

C22H18Cl3N3O5 — CID 54703641

About 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 54703641) has the molecular formula C22H18Cl3N3O5 and a molecular weight of 510.76 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
• PubChem CID: 54703641
• Molecular Formula: C22H18Cl3N3O5
• Molecular Weight: 510.76 g/mol
• Exact Mass: 509.03
• IUPAC Name: 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3N3O5/c23-14-4-2-1-3-13(14)11-28-8-7-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)12-5-6-15(24)16(25)9-12/h1-9,17,29H,10-11H2,(H,30,31)(H2,26,27,33)
• InChIKey: WEOULMFAIVZMRZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid?

The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid (CID 54703641) is 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid?

The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid is O=C(O)CC(NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid?

The InChIKey is WEOULMFAIVZMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O5/c23-14-4-2-1-3-13(14)11-28-8-7-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)12-5-6-15(24)16(25)9-12/h1-9,17,29H,10-11H2,(H,30,31)(H2,26,27,33).

What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid?

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 510.76 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 54703641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).