2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid

C21H40N2O5 — CID 145279248

IUPAC2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid
SMILESCCC(=O)NC(C)(C)CCOC(C)CCNC(=O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C21H40N2O5/c1-9-16(24)23-21(7,8)11-13-28-15(2)10-12-22-17(25)19(3,4)14-20(5,6)18(26)27/h15H,9-14H2,1-8H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyBMAFMZDHRHQCDX-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.12
Rot. Bonds13

About 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid

2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid (PubChem CID 145279248) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid
PubChem CID145279248
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Name2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid
SMILESCCC(=O)NC(C)(C)CCOC(C)CCNC(=O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C21H40N2O5/c1-9-16(24)23-21(7,8)11-13-28-15(2)10-12-22-17(25)19(3,4)14-20(5,6)18(26)27/h15H,9-14H2,1-8H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyBMAFMZDHRHQCDX-UHFFFAOYSA-N
XLogP3.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid?
The IUPAC name of 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid (CID 145279248) is 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid?
The canonical SMILES for 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid is CCC(=O)NC(C)(C)CCOC(C)CCNC(=O)C(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid?
The InChIKey is BMAFMZDHRHQCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-9-16(24)23-21(7,8)11-13-28-15(2)10-12-22-17(25)19(3,4)14-20(5,6)18(26)27/h15H,9-14H2,1-8H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid?
2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid has a molecular weight of 400.56 g/mol, XLogP of 3.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-5-[3-[3-methyl-3-(propanoylamino)butoxy]butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 145279248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).