3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid

C24H25ClN4O6 — CID 150441552

About 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid

3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 150441552) has the molecular formula C24H25ClN4O6 and a molecular weight of 500.94 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
• PubChem CID: 150441552
• Molecular Formula: C24H25ClN4O6
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.15
• IUPAC Name: 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
• SMILES: COc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)NC(CC(=O)O)c2cccc(CN)c2)c1=O
• InChI: InChI=1S/C24H25ClN4O6/c1-35-20-7-3-6-17(25)16(20)13-29-9-8-19(30)22(23(29)33)28-24(34)27-18(11-21(31)32)15-5-2-4-14(10-15)12-26/h2-10,18,30H,11-13,26H2,1H3,(H,31,32)(H2,27,28,34)
• InChIKey: HLWJPVYZMBPQEA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 155.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

The IUPAC name of 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid (CID 150441552) is 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid.

What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

The canonical SMILES for 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid is COc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)NC(CC(=O)O)c2cccc(CN)c2)c1=O.

What is the InChIKey of 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

The InChIKey is HLWJPVYZMBPQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6/c1-35-20-7-3-6-17(25)16(20)13-29-9-8-19(30)22(23(29)33)28-24(34)27-18(11-21(31)32)15-5-2-4-14(10-15)12-26/h2-10,18,30H,11-13,26H2,1H3,(H,31,32)(H2,27,28,34).

What are the key properties of 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 500.94 g/mol, XLogP of 3.06, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 150441552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).