3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid

C25H37NO7 — CID 54392419

IUPAC3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C25H37NO7/c1-25(2,3)33-24(30)26-14-12-18(13-15-26)7-5-6-16-32-20-10-8-19(9-11-20)17-21(22(27)28)23(29)31-4/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,27,28)
InChIKeyVHPFWEZULQBMNJ-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.30
Rot. Bonds10

About 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid

3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid (PubChem CID 54392419) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid
PubChem CID54392419
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C25H37NO7/c1-25(2,3)33-24(30)26-14-12-18(13-15-26)7-5-6-16-32-20-10-8-19(9-11-20)17-21(22(27)28)23(29)31-4/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,27,28)
InChIKeyVHPFWEZULQBMNJ-UHFFFAOYSA-N
XLogP4.30
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid (CID 54392419) is 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid is COC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid?
The InChIKey is VHPFWEZULQBMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO7/c1-25(2,3)33-24(30)26-14-12-18(13-15-26)7-5-6-16-32-20-10-8-19(9-11-20)17-21(22(27)28)23(29)31-4/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,27,28).
What are the key properties of 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid?
3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid has a molecular weight of 463.57 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 54392419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).