3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C23H18N4O4 — CID 146313558

IUPAC3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)nn1
InChIInChI=1S/C23H18N4O4/c24-12-15-10-9-14(26-27-15)11-21(22(28)29)25-23(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,20-21H,11,13H2,(H,25,30)(H,28,29)
InChIKeyVSQMSLGKHZMYST-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.88
Rot. Bonds6

About 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 146313558) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID146313558
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)nn1
InChIInChI=1S/C23H18N4O4/c24-12-15-10-9-14(26-27-15)11-21(22(28)29)25-23(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,20-21H,11,13H2,(H,25,30)(H,28,29)
InChIKeyVSQMSLGKHZMYST-UHFFFAOYSA-N
XLogP2.88
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 170882317
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
3-(2-cyanoimidazo[1,2-a]pyridin-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146313763
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
CID 68760719
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 146313558) is 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is N#Cc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)nn1.
What is the InChIKey of 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is VSQMSLGKHZMYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c24-12-15-10-9-14(26-27-15)11-21(22(28)29)25-23(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,20-21H,11,13H2,(H,25,30)(H,28,29).
What are the key properties of 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 414.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 146313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).