(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid

C19H23N3O4S — CID 95395022

IUPAC(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc(SC)cc2)ccc1=O)C(=O)O
InChIInChI=1S/C19H23N3O4S/c1-4-12(2)18(19(25)26)20-16(23)11-22-17(24)10-9-15(21-22)13-5-7-14(27-3)8-6-13/h5-10,12,18H,4,11H2,1-3H3,(H,20,23)(H,25,26)/t12-,18-/m1/s1
InChIKeyHILWDGKSCHNMCB-KZULUSFZSA-N
MW389.48 g/mol
LogP2.25
Rot. Bonds8

About (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid

(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid (PubChem CID 95395022) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
PubChem CID95395022
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc(SC)cc2)ccc1=O)C(=O)O
InChIInChI=1S/C19H23N3O4S/c1-4-12(2)18(19(25)26)20-16(23)11-22-17(24)10-9-15(21-22)13-5-7-14(27-3)8-6-13/h5-10,12,18H,4,11H2,1-3H3,(H,20,23)(H,25,26)/t12-,18-/m1/s1
InChIKeyHILWDGKSCHNMCB-KZULUSFZSA-N
XLogP2.25
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394867
(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394872
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 121050323
N-(4-methoxyphenyl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53370402
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56723836
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 124854962
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
N-(4-methylsulfanylphenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052732
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid (CID 95395022) is (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid is CC[C@@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc(SC)cc2)ccc1=O)C(=O)O.
What is the InChIKey of (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is HILWDGKSCHNMCB-KZULUSFZSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-12(2)18(19(25)26)20-16(23)11-22-17(24)10-9-15(21-22)13-5-7-14(27-3)8-6-13/h5-10,12,18H,4,11H2,1-3H3,(H,20,23)(H,25,26)/t12-,18-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid?
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 389.48 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 95395022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).