(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid

C21H18ClN3O4 — CID 95196545

IUPAC(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H18ClN3O4/c22-16-8-6-15(7-9-16)17-10-11-20(27)25(24-17)13-19(26)23-18(21(28)29)12-14-4-2-1-3-5-14/h1-11,18H,12-13H2,(H,23,26)(H,28,29)/t18-/m1/s1
InChIKeyRMHUWWNLULOPLZ-GOSISDBHSA-N
MW411.85 g/mol
LogP2.38
Rot. Bonds7

About (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 95196545) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID95196545
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H18ClN3O4/c22-16-8-6-15(7-9-16)17-10-11-20(27)25(24-17)13-19(26)23-18(21(28)29)12-14-4-2-1-3-5-14/h1-11,18H,12-13H2,(H,23,26)(H,28,29)/t18-/m1/s1
InChIKeyRMHUWWNLULOPLZ-GOSISDBHSA-N
XLogP2.38
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
N-(3-oxo-1-phenylbutan-2-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 75479453
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 3224557
N-(2,5-dichlorophenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 7659702
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-naphthalen-1-ylacetamide
CID 7659865
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394867
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 95196545) is (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is RMHUWWNLULOPLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-16-8-6-15(7-9-16)17-10-11-20(27)25(24-17)13-19(26)23-18(21(28)29)12-14-4-2-1-3-5-14/h1-11,18H,12-13H2,(H,23,26)(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 411.85 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 95196545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).