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

C18H20FN3O4 — CID 95394872

IUPAC(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)Cn1nc(-c2ccccc2F)ccc1=O)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-3-11(2)17(18(25)26)20-15(23)10-22-16(24)9-8-14(21-22)12-6-4-5-7-13(12)19/h4-9,11,17H,3,10H2,1-2H3,(H,20,23)(H,25,26)/t11-,17+/m0/s1
InChIKeyJSNZFSOZHJIKPE-APPDUMDISA-N
MW361.37 g/mol
LogP1.66
Rot. Bonds7

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

(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 95394872) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID95394872
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)Cn1nc(-c2ccccc2F)ccc1=O)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-3-11(2)17(18(25)26)20-15(23)10-22-16(24)9-8-14(21-22)12-6-4-5-7-13(12)19/h4-9,11,17H,3,10H2,1-2H3,(H,20,23)(H,25,26)/t11-,17+/m0/s1
InChIKeyJSNZFSOZHJIKPE-APPDUMDISA-N
XLogP1.66
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 3224521
(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394867
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95395393
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
CID 53371341
2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 52899463
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 124854962
methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
CID 91640855
N-(2,4-dimethoxyphenyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51048517

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid (CID 95394872) is (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)Cn1nc(-c2ccccc2F)ccc1=O)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JSNZFSOZHJIKPE-APPDUMDISA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-3-11(2)17(18(25)26)20-15(23)10-22-16(24)9-8-14(21-22)12-6-4-5-7-13(12)19/h4-9,11,17H,3,10H2,1-2H3,(H,20,23)(H,25,26)/t11-,17+/m0/s1.
What are the key properties of (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid?
(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 361.37 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 95394872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).