(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid

C21H17Cl2N3O5 — CID 11547136

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid
SMILESCOc1cn[nH]c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C21H17Cl2N3O5/c1-31-16-10-24-26-20(28)17(16)12-7-5-11(6-8-12)9-15(21(29)30)25-19(27)18-13(22)3-2-4-14(18)23/h2-8,10,15H,9H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t15-/m0/s1
InChIKeyLJSGBTCYWBYFTK-HNNXBMFYSA-N
MW462.29 g/mol
LogP3.18
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid (PubChem CID 11547136) 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-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid
PubChem CID11547136
Molecular FormulaC21H17Cl2N3O5
Molecular Weight462.29 g/mol
Exact Mass461.05
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid
SMILESCOc1cn[nH]c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C21H17Cl2N3O5/c1-31-16-10-24-26-20(28)17(16)12-7-5-11(6-8-12)9-15(21(29)30)25-19(27)18-13(22)3-2-4-14(18)23/h2-8,10,15H,9H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t15-/m0/s1
InChIKeyLJSGBTCYWBYFTK-HNNXBMFYSA-N
XLogP3.18
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid (CID 11547136) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid is COc1cn[nH]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-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid?
The InChIKey is LJSGBTCYWBYFTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5/c1-31-16-10-24-26-20(28)17(16)12-7-5-11(6-8-12)9-15(21(29)30)25-19(27)18-13(22)3-2-4-14(18)23/h2-8,10,15H,9H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid has a molecular weight of 462.29 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-methoxy-6-oxo-1H-pyridazin-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 11547136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).