(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid

C18H20ClN3O4 — CID 95394867

IUPAC(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O)C(=O)O
InChIInChI=1S/C18H20ClN3O4/c1-3-11(2)17(18(25)26)20-15(23)10-22-16(24)9-8-14(21-22)12-4-6-13(19)7-5-12/h4-9,11,17H,3,10H2,1-2H3,(H,20,23)(H,25,26)/t11-,17-/m0/s1
InChIKeyWLXBPUJUCKMDQA-GTNSWQLSSA-N
MW377.83 g/mol
LogP2.18
Rot. Bonds7

About (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 95394867) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID95394867
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O)C(=O)O
InChIInChI=1S/C18H20ClN3O4/c1-3-11(2)17(18(25)26)20-15(23)10-22-16(24)9-8-14(21-22)12-4-6-13(19)7-5-12/h4-9,11,17H,3,10H2,1-2H3,(H,20,23)(H,25,26)/t11-,17-/m0/s1
InChIKeyWLXBPUJUCKMDQA-GTNSWQLSSA-N
XLogP2.18
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022
(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394872
(2S,3S)-2-[[2-[5-(4-chlorophenyl)-2-oxopyrazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 124862137
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 124854962
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7659873
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
N-(4-acetamidophenyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659832
N-(4-chlorophenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663387
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid (CID 95394867) is (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is WLXBPUJUCKMDQA-GTNSWQLSSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-3-11(2)17(18(25)26)20-15(23)10-22-16(24)9-8-14(21-22)12-4-6-13(19)7-5-12/h4-9,11,17H,3,10H2,1-2H3,(H,20,23)(H,25,26)/t11-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 377.83 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 95394867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).