2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid

C17H24ClN3O7 — CID 162728052

IUPAC2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1c(Cl)cnn(CC(=O)O)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O7/c1-16(2,3)27-14(25)20(15(26)28-17(4,5)6)8-10-11(18)7-19-21(13(10)24)9-12(22)23/h7H,8-9H2,1-6H3,(H,22,23)
InChIKeySBPAXWMJCXWUQL-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.65
Rot. Bonds4

About 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid

2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid (PubChem CID 162728052) has the molecular formula C17H24ClN3O7 and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid
PubChem CID162728052
Molecular FormulaC17H24ClN3O7
Molecular Weight417.85 g/mol
Exact Mass417.13
IUPAC Name2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1c(Cl)cnn(CC(=O)O)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O7/c1-16(2,3)27-14(25)20(15(26)28-17(4,5)6)8-10-11(18)7-19-21(13(10)24)9-12(22)23/h7H,8-9H2,1-6H3,(H,22,23)
InChIKeySBPAXWMJCXWUQL-UHFFFAOYSA-N
XLogP2.65
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-Chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162727131
Ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetate
CID 162727180
2-[5-[1-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid
CID 162727210
Ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate
CID 162727476
Ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate
CID 162728056
2-[4-Chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162728143
2-[5-[[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid
CID 162728163

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid (CID 162728052) is 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1c(Cl)cnn(CC(=O)O)c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is SBPAXWMJCXWUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O7/c1-16(2,3)27-14(25)20(15(26)28-17(4,5)6)8-10-11(18)7-19-21(13(10)24)9-12(22)23/h7H,8-9H2,1-6H3,(H,22,23).
What are the key properties of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid?
2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 417.85 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 162728052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).