2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid

C21H28N4O6 — CID 129250025

IUPAC2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(-c2ccc(OCC(O)C(=O)O)cc2)nn1
InChIInChI=1S/C21H28N4O6/c1-21(2,3)31-20(29)23-12-4-11-22-18-10-9-16(24-25-18)14-5-7-15(8-6-14)30-13-17(26)19(27)28/h5-10,17,26H,4,11-13H2,1-3H3,(H,22,25)(H,23,29)(H,27,28)
InChIKeyLYAHMHGNYQEELV-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.29
Rot. Bonds10

About 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid

2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid (PubChem CID 129250025) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
PubChem CID129250025
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(-c2ccc(OCC(O)C(=O)O)cc2)nn1
InChIInChI=1S/C21H28N4O6/c1-21(2,3)31-20(29)23-12-4-11-22-18-10-9-16(24-25-18)14-5-7-15(8-6-14)30-13-17(26)19(27)28/h5-10,17,26H,4,11-13H2,1-3H3,(H,22,25)(H,23,29)(H,27,28)
InChIKeyLYAHMHGNYQEELV-UHFFFAOYSA-N
XLogP2.29
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
CID 129250792
tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate
CID 129249946
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate
CID 129250249
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
N'-[6-(4-propoxyphenyl)pyridazin-3-yl]propane-1,3-diamine
CID 82191585
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid (CID 129250025) is 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid is CC(C)(C)OC(=O)NCCCNc1ccc(-c2ccc(OCC(O)C(=O)O)cc2)nn1.
What is the InChIKey of 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?
The InChIKey is LYAHMHGNYQEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-21(2,3)31-20(29)23-12-4-11-22-18-10-9-16(24-25-18)14-5-7-15(8-6-14)30-13-17(26)19(27)28/h5-10,17,26H,4,11-13H2,1-3H3,(H,22,25)(H,23,29)(H,27,28).
What are the key properties of 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?
2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid has a molecular weight of 432.48 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 129250025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).