3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate

C25H41NO5 — CID 118860312

IUPAC3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
SMILESCC(C)CCOC(=O)CCCCCCCCCCNC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C25H41NO5/c1-20(2)16-18-31-25(30)11-9-7-5-3-4-6-8-10-17-26-24(29)15-13-21-12-14-22(27)23(28)19-21/h12,14,19-20,27-28H,3-11,13,15-18H2,1-2H3,(H,26,29)
InChIKeyZPJGPEQMAKLJIB-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.25
Rot. Bonds17

About 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate

3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate (PubChem CID 118860312) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate.

Molecular Properties

Compound Name3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
PubChem CID118860312
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
SMILESCC(C)CCOC(=O)CCCCCCCCCCNC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C25H41NO5/c1-20(2)16-18-31-25(30)11-9-7-5-3-4-6-8-10-17-26-24(29)15-13-21-12-14-22(27)23(28)19-21/h12,14,19-20,27-28H,3-11,13,15-18H2,1-2H3,(H,26,29)
InChIKeyZPJGPEQMAKLJIB-UHFFFAOYSA-N
XLogP5.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
CID 177320797
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
3-(4-hydroxyphenyl)-N-(4-methylpentyl)propanamide
CID 143274718
bis(3-methylbutyl) tetradecanedioate
CID 87116358
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-methylbutyl)propanamide
CID 94759187
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
ethyl 6-[[2-(3-methylbutoxy)acetyl]amino]hexanoate
CID 142904626
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 101096520
1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
CID 177003732

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate?
The IUPAC name of 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate (CID 118860312) is 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate.
What is the SMILES notation for 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate?
The canonical SMILES for 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate is CC(C)CCOC(=O)CCCCCCCCCCNC(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate?
The InChIKey is ZPJGPEQMAKLJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-20(2)16-18-31-25(30)11-9-7-5-3-4-6-8-10-17-26-24(29)15-13-21-12-14-22(27)23(28)19-21/h12,14,19-20,27-28H,3-11,13,15-18H2,1-2H3,(H,26,29).
What are the key properties of 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate?
3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate has a molecular weight of 435.61 g/mol, XLogP of 5.25, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate is sourced from PubChem (CID 118860312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).