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

C17H18BrN3O4S — CID 95395343

IUPAC(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O
InChIInChI=1S/C17H18BrN3O4S/c1-26-9-8-14(17(24)25)19-15(22)10-21-16(23)7-6-13(20-21)11-2-4-12(18)5-3-11/h2-7,14H,8-10H2,1H3,(H,19,22)(H,24,25)/t14-/m1/s1
InChIKeyAPTWHERGQWRFMQ-CQSZACIVSA-N
MW440.32 g/mol
LogP2.00
Rot. Bonds8

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

(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 95395343) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID95395343
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Name(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O
InChIInChI=1S/C17H18BrN3O4S/c1-26-9-8-14(17(24)25)19-15(22)10-21-16(23)7-6-13(20-21)11-2-4-12(18)5-3-11/h2-7,14H,8-10H2,1H3,(H,19,22)(H,24,25)/t14-/m1/s1
InChIKeyAPTWHERGQWRFMQ-CQSZACIVSA-N
XLogP2.00
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 52900099
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 53369569
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
CID 51044854
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 46923304
N-(4-bromo-3-methylphenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051100
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7663496
N-(4-bromo-2-fluorophenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46923283
(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
CID 95394952

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 95395343) is (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is APTWHERGQWRFMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c1-26-9-8-14(17(24)25)19-15(22)10-21-16(23)7-6-13(20-21)11-2-4-12(18)5-3-11/h2-7,14H,8-10H2,1H3,(H,19,22)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 440.32 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 95395343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).