3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid

C24H30N2O6 — CID 86621760

IUPAC3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NNC(=O)C(C)(C)c1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C24H30N2O6/c1-23(2,3)32-22(30)26-25-21(29)24(4,5)17-9-13-19(14-10-17)31-18-11-6-16(7-12-18)8-15-20(27)28/h6-7,9-14H,8,15H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyPRLLYNBBCHKKRW-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.33
Rot. Bonds7

About 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid

3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid (PubChem CID 86621760) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid
PubChem CID86621760
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NNC(=O)C(C)(C)c1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C24H30N2O6/c1-23(2,3)32-22(30)26-25-21(29)24(4,5)17-9-13-19(14-10-17)31-18-11-6-16(7-12-18)8-15-20(27)28/h6-7,9-14H,8,15H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyPRLLYNBBCHKKRW-UHFFFAOYSA-N
XLogP4.33
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid (CID 86621760) is 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NNC(=O)C(C)(C)c1ccc(Oc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid?
The InChIKey is PRLLYNBBCHKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-23(2,3)32-22(30)26-25-21(29)24(4,5)17-9-13-19(14-10-17)31-18-11-6-16(7-12-18)8-15-20(27)28/h6-7,9-14H,8,15H2,1-5H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid?
3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid has a molecular weight of 442.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 86621760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).