3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid

C25H27ClN4O4 — CID 151938683

About 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid

3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 151938683) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
• PubChem CID: 151938683
• Molecular Formula: C25H27ClN4O4
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.17
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
• SMILES: CCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(CN)cc1
• InChI: InChI=1S/C25H27ClN4O4/c1-2-17-11-12-30(15-19-5-3-4-6-20(19)26)24(33)23(17)29-25(34)28-21(13-22(31)32)18-9-7-16(14-27)8-10-18/h3-12,21H,2,13-15,27H2,1H3,(H,31,32)(H2,28,29,34)
• InChIKey: TUEPVORPRZJWAS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 126.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid (CID 151938683) is 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid.

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

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid is CCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(CN)cc1.

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

The InChIKey is TUEPVORPRZJWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-2-17-11-12-30(15-19-5-3-4-6-20(19)26)24(33)23(17)29-25(34)28-21(13-22(31)32)18-9-7-16(14-27)8-10-18/h3-12,21H,2,13-15,27H2,1H3,(H,31,32)(H2,28,29,34).

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

3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 482.97 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 151938683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).