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

C23H21Cl2N3O5 — CID 11752188

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1
InChIKeyXYWVQRVWQOAUHV-KRWDZBQOSA-N
MW490.34 g/mol
LogP3.58
Rot. Bonds8

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (PubChem CID 11752188) has the molecular formula C23H21Cl2N3O5 and a molecular weight of 490.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
PubChem CID11752188
Molecular FormulaC23H21Cl2N3O5
Molecular Weight490.34 g/mol
Exact Mass489.09
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1
InChIKeyXYWVQRVWQOAUHV-KRWDZBQOSA-N
XLogP3.58
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (CID 11752188) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is XYWVQRVWQOAUHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 490.34 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-ethoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 11752188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).