7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid

C22H43NO6 — CID 123428462

IUPAC7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid
SMILESCCCCOCC(C)(COCCC)COCCC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C22H43NO6/c1-4-6-15-28-18-22(3,17-27-14-5-2)19-29-16-12-20(24)23-13-10-8-7-9-11-21(25)26/h4-19H2,1-3H3,(H,23,24)(H,25,26)
InChIKeySLXOGGWNEGAMIF-UHFFFAOYSA-N
MW417.59 g/mol
LogP3.79
Rot. Bonds21

About 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid

7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid (PubChem CID 123428462) has the molecular formula C22H43NO6 and a molecular weight of 417.59 g/mol. Its IUPAC name is 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid
PubChem CID123428462
Molecular FormulaC22H43NO6
Molecular Weight417.59 g/mol
Exact Mass417.31
IUPAC Name7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid
SMILESCCCCOCC(C)(COCCC)COCCC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C22H43NO6/c1-4-6-15-28-18-22(3,17-27-14-5-2)19-29-16-12-20(24)23-13-10-8-7-9-11-21(25)26/h4-19H2,1-3H3,(H,23,24)(H,25,26)
InChIKeySLXOGGWNEGAMIF-UHFFFAOYSA-N
XLogP3.79
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
CID 118440203
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
8-[3-[2-[2-[2-[3-[3-[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 118440317
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
CID 157167737
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(2-propoxyethoxy)propanamide;molecular hydrogen
CID 176987409
3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146548060
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
N-ethyl-3-[3-[3-(ethylamino)-3-oxopropoxy]-2-[[3-(ethylamino)-3-oxopropoxy]methyl]-2-methylpropoxy]propanamide
CID 134387196
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid?
The IUPAC name of 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid (CID 123428462) is 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid.
What is the SMILES notation for 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid?
The canonical SMILES for 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid is CCCCOCC(C)(COCCC)COCCC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid?
The InChIKey is SLXOGGWNEGAMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO6/c1-4-6-15-28-18-22(3,17-27-14-5-2)19-29-16-12-20(24)23-13-10-8-7-9-11-21(25)26/h4-19H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid?
7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid has a molecular weight of 417.59 g/mol, XLogP of 3.79, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid is sourced from PubChem (CID 123428462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).