3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C26H28ClN3O4 — CID 10206153

About 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 10206153) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 10206153
• Molecular Formula: C26H28ClN3O4
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.18
• IUPAC Name: 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• SMILES: CCCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(C)cc1
• InChI: InChI=1S/C26H28ClN3O4/c1-3-6-19-13-14-30(16-20-7-4-5-8-21(20)27)25(33)24(19)29-26(34)28-22(15-23(31)32)18-11-9-17(2)10-12-18/h4-5,7-14,22H,3,6,15-16H2,1-2H3,(H,31,32)(H2,28,29,34)
• InChIKey: XJBLYQPDBGBSNJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 10206153) is 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is CCCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(C)cc1.

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

The InChIKey is XJBLYQPDBGBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-3-6-19-13-14-30(16-20-7-4-5-8-21(20)27)25(33)24(19)29-26(34)28-22(15-23(31)32)18-11-9-17(2)10-12-18/h4-5,7-14,22H,3,6,15-16H2,1-2H3,(H,31,32)(H2,28,29,34).

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

3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 481.98 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 10206153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).