(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid

C23H21Cl2N3O6 — CID 11341120

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid (PubChem CID 11341120) has the molecular formula C23H21Cl2N3O6 and a molecular weight of 506.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid
• PubChem CID: 11341120
• Molecular Formula: C23H21Cl2N3O6
• Molecular Weight: 506.34 g/mol
• Exact Mass: 505.08
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid
• SMILES: Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
• InChI: InChI=1S/C23H21Cl2N3O6/c1-28-22(31)19(18(12-26-28)34-10-9-29)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
• InChIKey: SDQKXZWRNGVHOC-KRWDZBQOSA-N
• XLogP: 2.55
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid (CID 11341120) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid is Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?

The InChIKey is SDQKXZWRNGVHOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21Cl2N3O6/c1-28-22(31)19(18(12-26-28)34-10-9-29)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid has a molecular weight of 506.34 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-hydroxyethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 11341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).