(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid

C17H18ClN3O4 — CID 95395393

IUPAC(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cn1nc(-c2ccccc2Cl)ccc1=O)C(=O)O
InChIInChI=1S/C17H18ClN3O4/c1-10(2)16(17(24)25)19-14(22)9-21-15(23)8-7-13(20-21)11-5-3-4-6-12(11)18/h3-8,10,16H,9H2,1-2H3,(H,19,22)(H,24,25)/t16-/m1/s1
InChIKeyVYMNVGWCVQSDQJ-MRXNPFEDSA-N
MW363.80 g/mol
LogP1.79
Rot. Bonds6

About (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 95395393) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID95395393
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cn1nc(-c2ccccc2Cl)ccc1=O)C(=O)O
InChIInChI=1S/C17H18ClN3O4/c1-10(2)16(17(24)25)19-14(22)9-21-15(23)8-7-13(20-21)11-5-3-4-6-12(11)18/h3-8,10,16H,9H2,1-2H3,(H,19,22)(H,24,25)/t16-/m1/s1
InChIKeyVYMNVGWCVQSDQJ-MRXNPFEDSA-N
XLogP1.79
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
CID 53368098
(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394872
methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
CID 91640855
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid
CID 53370001
N-(2,3-dichlorophenyl)-2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7672039
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(1-propan-2-ylpyrrol-2-yl)methyl]acetamide
CID 71946740
N-(5-chloro-2-methoxyphenyl)-2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 53370217
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1-propan-2-ylindol-4-yl)acetamide
CID 56761363
2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 3224521
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 71704635

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid (CID 95395393) is (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Cn1nc(-c2ccccc2Cl)ccc1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is VYMNVGWCVQSDQJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-10(2)16(17(24)25)19-14(22)9-21-15(23)8-7-13(20-21)11-5-3-4-6-12(11)18/h3-8,10,16H,9H2,1-2H3,(H,19,22)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 363.80 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 95395393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).