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

C21H17Cl2N3O5 — CID 54686083

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H17Cl2N3O5/c1-26-20(29)17(16(27)10-24-26)12-7-5-11(6-8-12)9-15(21(30)31)25-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,15,27H,9H2,1H3,(H,25,28)(H,30,31)/t15-/m0/s1
InChIKeyMOMXOJMYNNYSSO-HNNXBMFYSA-N
MW462.29 g/mol
LogP2.89
Rot. Bonds6

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (PubChem CID 54686083) has the molecular formula C21H17Cl2N3O5 and a molecular weight of 462.29 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
PubChem CID54686083
Molecular FormulaC21H17Cl2N3O5
Molecular Weight462.29 g/mol
Exact Mass461.05
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H17Cl2N3O5/c1-26-20(29)17(16(27)10-24-26)12-7-5-11(6-8-12)9-15(21(30)31)25-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,15,27H,9H2,1H3,(H,25,28)(H,30,31)/t15-/m0/s1
InChIKeyMOMXOJMYNNYSSO-HNNXBMFYSA-N
XLogP2.89
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 52.89
H-Bond Donors ≤ 53
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-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (CID 54686083) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is Cn1ncc(O)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-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is MOMXOJMYNNYSSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5/c1-26-20(29)17(16(27)10-24-26)12-7-5-11(6-8-12)9-15(21(30)31)25-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,15,27H,9H2,1H3,(H,25,28)(H,30,31)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 462.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 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-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 54686083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).