methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate

C22H23N3O4 — CID 91640855

IUPACmethyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(C)C
InChIInChI=1S/C22H23N3O4/c1-14(2)21(22(28)29-3)23-19(26)13-25-20(27)12-11-18(24-25)17-10-6-8-15-7-4-5-9-16(15)17/h4-12,14,21H,13H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyGMXAKGFWWAKFES-NRFANRHFSA-N
MW393.44 g/mol
LogP2.38
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate (PubChem CID 91640855) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
PubChem CID91640855
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(C)C
InChIInChI=1S/C22H23N3O4/c1-14(2)21(22(28)29-3)23-19(26)13-25-20(27)12-11-18(24-25)17-10-6-8-15-7-4-5-9-16(15)17/h4-12,14,21H,13H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyGMXAKGFWWAKFES-NRFANRHFSA-N
XLogP2.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 7664920
2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]-2-phenylacetic acid
CID 53371090
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95395393
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
N-(3-fluorophenyl)-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 7664874
N-(4-cyanophenyl)-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 121052176
methyl (2S)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]propanoate
CID 91901510
N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 121052137
ethyl 2-[2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376514
3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
CID 53368098
N-(1H-benzimidazol-2-yl)-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 121052073
methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
CID 24800199

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate (CID 91640855) is methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate?
The InChIKey is GMXAKGFWWAKFES-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)21(22(28)29-3)23-19(26)13-25-20(27)12-11-18(24-25)17-10-6-8-15-7-4-5-9-16(15)17/h4-12,14,21H,13H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate has a molecular weight of 393.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 91640855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).