(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid

C21H18FN3O4 — CID 51053788

IUPAC(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H18FN3O4/c22-16-9-5-4-8-15(16)17-10-11-20(27)25(24-17)13-19(26)23-18(21(28)29)12-14-6-2-1-3-7-14/h1-11,18H,12-13H2,(H,23,26)(H,28,29)/t18-/m0/s1
InChIKeyDMSHJYSWKQMDLE-SFHVURJKSA-N
MW395.39 g/mol
LogP1.86
Rot. Bonds7

About (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 51053788) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID51053788
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H18FN3O4/c22-16-9-5-4-8-15(16)17-10-11-20(27)25(24-17)13-19(26)23-18(21(28)29)12-14-6-2-1-3-7-14/h1-11,18H,12-13H2,(H,23,26)(H,28,29)/t18-/m0/s1
InChIKeyDMSHJYSWKQMDLE-SFHVURJKSA-N
XLogP1.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
(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
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
N-(3-chloro-4-fluorophenyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043652
2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45369812
(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 95395726
2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 52899463
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043150
2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
CID 53371341
6-(2-fluorophenyl)-2-(2-hydroxy-2-phenylethyl)pyridazin-3-one
CID 110928593
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95395393

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 51053788) is (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is DMSHJYSWKQMDLE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN3O4/c22-16-9-5-4-8-15(16)17-10-11-20(27)25(24-17)13-19(26)23-18(21(28)29)12-14-6-2-1-3-7-14/h1-11,18H,12-13H2,(H,23,26)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 395.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 51053788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).