[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate

C22H35NO6 — CID 177320797

IUPAC[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
SMILESCC(C)CCOC(C)(C)COC(=O)CCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C22H35NO6/c1-16(2)11-13-29-22(3,4)15-28-21(27)7-5-6-20(26)23-12-10-17-8-9-18(24)19(25)14-17/h8-9,14,16,24-25H,5-7,10-13,15H2,1-4H3,(H,23,26)
InChIKeyFCCKEVXBQYXJNT-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.31
Rot. Bonds13

About [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate

[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate (PubChem CID 177320797) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
PubChem CID177320797
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
SMILESCC(C)CCOC(C)(C)COC(=O)CCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C22H35NO6/c1-16(2)11-13-29-22(3,4)15-28-21(27)7-5-6-20(26)23-12-10-17-8-9-18(24)19(25)14-17/h8-9,14,16,24-25H,5-7,10-13,15H2,1-4H3,(H,23,26)
InChIKeyFCCKEVXBQYXJNT-UHFFFAOYSA-N
XLogP3.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid
CID 177003723
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
CID 177003732
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 102239067
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 135373343

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate?
The IUPAC name of [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate (CID 177320797) is [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate.
What is the SMILES notation for [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate?
The canonical SMILES for [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate is CC(C)CCOC(C)(C)COC(=O)CCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate?
The InChIKey is FCCKEVXBQYXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-16(2)11-13-29-22(3,4)15-28-21(27)7-5-6-20(26)23-12-10-17-8-9-18(24)19(25)14-17/h8-9,14,16,24-25H,5-7,10-13,15H2,1-4H3,(H,23,26).
What are the key properties of [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate?
[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate has a molecular weight of 409.52 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate is sourced from PubChem (CID 177320797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).