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

C18H26ClN3O7 — CID 162728163

IUPAC2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ncc(Cl)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C18H26ClN3O7/c1-10(14(24)25)22-13(23)11(12(19)8-20-22)9-21(15(26)28-17(2,3)4)16(27)29-18(5,6)7/h8,10H,9H2,1-7H3,(H,24,25)
InChIKeyDRANTBSTUIVWSB-UHFFFAOYSA-N
MW431.87 g/mol
LogP3.21
Rot. Bonds4

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

2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 162728163) has the molecular formula C18H26ClN3O7 and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid
PubChem CID162728163
Molecular FormulaC18H26ClN3O7
Molecular Weight431.87 g/mol
Exact Mass431.15
IUPAC Name2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ncc(Cl)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C18H26ClN3O7/c1-10(14(24)25)22-13(23)11(12(19)8-20-22)9-21(15(26)28-17(2,3)4)16(27)29-18(5,6)7/h8,10H,9H2,1-7H3,(H,24,25)
InChIKeyDRANTBSTUIVWSB-UHFFFAOYSA-N
XLogP3.21
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.21
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]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propanoic acid?
The IUPAC name of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid (CID 162728163) is 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid is CC(C(=O)O)n1ncc(Cl)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is DRANTBSTUIVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O7/c1-10(14(24)25)22-13(23)11(12(19)8-20-22)9-21(15(26)28-17(2,3)4)16(27)29-18(5,6)7/h8,10H,9H2,1-7H3,(H,24,25).
What are the key properties of 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid?
2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 431.87 g/mol, XLogP of 3.21, 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]propanoic acid is sourced from PubChem (CID 162728163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).