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

C22H21N3O4S — CID 52901301

IUPAC(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-30-17-9-7-16(8-10-17)18-11-12-21(27)25(24-18)14-20(26)23-19(22(28)29)13-15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3,(H,23,26)(H,28,29)/t19-/m0/s1
InChIKeyZRKYEUYYBQIQDB-IBGZPJMESA-N
MW423.49 g/mol
LogP2.44
Rot. Bonds8

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

(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 52901301) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID52901301
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-30-17-9-7-16(8-10-17)18-11-12-21(27)25(24-18)14-20(26)23-19(22(28)29)13-15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3,(H,23,26)(H,28,29)/t19-/m0/s1
InChIKeyZRKYEUYYBQIQDB-IBGZPJMESA-N
XLogP2.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
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
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022
N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53368776
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 95395343
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52899767
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
N-[2-(dimethylamino)-3-phenylpropyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 47051922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 52901301) is (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is CSc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZRKYEUYYBQIQDB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-30-17-9-7-16(8-10-17)18-11-12-21(27)25(24-18)14-20(26)23-19(22(28)29)13-15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3,(H,23,26)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 423.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 52901301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).